(3-amino-4-nitrophenyl)-phenylmethanone

C13H10N2O3 — CID 4017647

IUPAC(3-amino-4-nitrophenyl)-phenylmethanone
SMILESNc1cc(C(=O)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O3/c14-11-8-10(6-7-12(11)15(17)18)13(16)9-4-2-1-3-5-9/h1-8H,14H2
InChIKeyLZBLUHYPHHBSDO-UHFFFAOYSA-N
MW242.23 g/mol
LogP2.41
Rot. Bonds3

About (3-amino-4-nitrophenyl)-phenylmethanone

(3-amino-4-nitrophenyl)-phenylmethanone (PubChem CID 4017647) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is (3-amino-4-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Name(3-amino-4-nitrophenyl)-phenylmethanone
PubChem CID4017647
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name(3-amino-4-nitrophenyl)-phenylmethanone
SMILESNc1cc(C(=O)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O3/c14-11-8-10(6-7-12(11)15(17)18)13(16)9-4-2-1-3-5-9/h1-8H,14H2
InChIKeyLZBLUHYPHHBSDO-UHFFFAOYSA-N
XLogP2.41
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

bis(4-amino-3-nitrophenyl)methanone;dihydrochloride
CID 143823291
N-(3-amino-4-nitrophenyl)benzamide
CID 3685591
4-benzoyl-1-nitro-2-(sulfinoamino)benzene
CID 57005348
arsoric acid;(4-hydroxy-3-nitrophenyl)-phenylmethanone
CID 160665617
(4-methyl-3,5-dinitrophenyl)-phenylmethanone
CID 15084102
(3-amino-4,5-dimethoxyphenyl)-phenylmethanone;(3,4-dimethoxy-5-nitrophenyl)-phenylmethanone
CID 159399191
(3-nitro-4-phenoxyphenyl)-phenylmethanone
CID 3531975
3-amino-N-(2-iodophenyl)-4-nitrobenzamide
CID 62681027
(3-bromo-4-nitrophenyl)-phenylmethanone;pentan-3-one
CID 158533600
(3-amino-4-fluorophenyl)-phenylmethanone
CID 18962631
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
[3-amino-4-[(2-amino-4-benzoylphenyl)disulfanyl]phenyl]-phenylmethanone
CID 46862067

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-nitrophenyl)-phenylmethanone?
The IUPAC name of (3-amino-4-nitrophenyl)-phenylmethanone (CID 4017647) is (3-amino-4-nitrophenyl)-phenylmethanone.
What is the SMILES notation for (3-amino-4-nitrophenyl)-phenylmethanone?
The canonical SMILES for (3-amino-4-nitrophenyl)-phenylmethanone is Nc1cc(C(=O)c2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of (3-amino-4-nitrophenyl)-phenylmethanone?
The InChIKey is LZBLUHYPHHBSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c14-11-8-10(6-7-12(11)15(17)18)13(16)9-4-2-1-3-5-9/h1-8H,14H2.
What are the key properties of (3-amino-4-nitrophenyl)-phenylmethanone?
(3-amino-4-nitrophenyl)-phenylmethanone has a molecular weight of 242.23 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 4017647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).