nitro(phenyl)methanamine

C14H16N4O4 — CID 174706034

IUPACnitro(phenyl)methanamine
SMILESNC(c1ccccc1)[N+](=O)[O-].NC(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/2C7H8N2O2/c2*8-7(9(10)11)6-4-2-1-3-5-6/h2*1-5,7H,8H2
InChIKeyZCGUUZSWDGJNHP-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.84
Rot. Bonds4

About nitro(phenyl)methanamine

nitro(phenyl)methanamine (PubChem CID 174706034) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is nitro(phenyl)methanamine.

Molecular Properties

Compound Namenitro(phenyl)methanamine
PubChem CID174706034
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Namenitro(phenyl)methanamine
SMILESNC(c1ccccc1)[N+](=O)[O-].NC(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/2C7H8N2O2/c2*8-7(9(10)11)6-4-2-1-3-5-6/h2*1-5,7H,8H2
InChIKeyZCGUUZSWDGJNHP-UHFFFAOYSA-N
XLogP1.84
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)-phenylmethanamine
CID 19975165
O-[nitro(phenyl)methyl]hydroxylamine
CID 18508857
benzene;nitro(phenyl)methanol
CID 174698323
(2-nitro-1-phenylethyl)benzene
CID 11521460
2-amino-3-nitro-3-phenylpropanoic acid
CID 10954802
(1S,2S)-1-nitro-2-phenylethane-1,2-diol
CID 101193142
3-(4-nitrophenoxy)-1-phenylpropan-1-amine
CID 173162895
2-(5-nitro-2-pyridinyl)-1-phenylethanamine
CID 55162185
N-[nitro(phenyl)methyl]hydroxylamine
CID 87946291
[hydroperoxy(nitro)methyl]benzene
CID 22662120
2-nitro-2-phenylethanethial
CID 91200001
[disulfanyl(nitro)methyl]benzene
CID 173217479

Frequently Asked Questions

What is the IUPAC name of nitro(phenyl)methanamine?
The IUPAC name of nitro(phenyl)methanamine (CID 174706034) is nitro(phenyl)methanamine.
What is the SMILES notation for nitro(phenyl)methanamine?
The canonical SMILES for nitro(phenyl)methanamine is NC(c1ccccc1)[N+](=O)[O-].NC(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of nitro(phenyl)methanamine?
The InChIKey is ZCGUUZSWDGJNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8N2O2/c2*8-7(9(10)11)6-4-2-1-3-5-6/h2*1-5,7H,8H2.
What are the key properties of nitro(phenyl)methanamine?
nitro(phenyl)methanamine has a molecular weight of 304.31 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nitro(phenyl)methanamine is sourced from PubChem (CID 174706034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).