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3-nitroaniline

3-nitroaniline

CAS: 99-09-2

Formula: C6H6N2O2

SMILES: NC1=CC=CC(=C1)[N+]([O-])=O

IUPAC: 3-nitroaniline

InChI: InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2

Composition: C (52.17%), H (4.38%), N (20.28%), O (23.17%)

Molar Mass: 138.126

Atom Count: 16

Heavy Atom Count: 10

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 138.042927441
Formal Charge 0
FSP3 0
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey XJCVRTZCHMZPBD-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 37.08
Topological Polar Surface Area 69.16
Polarizability 13.36
Ring Count 1
Rotatable Bond Count 1

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