3-[(3-nitro-2-pyridinyl)amino]-2-phenylbenzaldehyde

C18H13N3O3 — CID 88643270

IUPAC3-[(3-nitro-2-pyridinyl)amino]-2-phenylbenzaldehyde
SMILESO=Cc1cccc(Nc2ncccc2[N+](=O)[O-])c1-c1ccccc1
InChIInChI=1S/C18H13N3O3/c22-12-14-8-4-9-15(17(14)13-6-2-1-3-7-13)20-18-16(21(23)24)10-5-11-19-18/h1-12H,(H,19,20)
InChIKeyBPZHRWFJHGGUTR-UHFFFAOYSA-N
MW319.32 g/mol
LogP4.21
Rot. Bonds5

About 3-[(3-nitro-2-pyridinyl)amino]-2-phenylbenzaldehyde

3-[(3-nitro-2-pyridinyl)amino]-2-phenylbenzaldehyde (PubChem CID 88643270) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 3-[(3-nitro-2-pyridinyl)amino]-2-phenylbenzaldehyde.

Molecular Properties

Compound Name3-[(3-nitro-2-pyridinyl)amino]-2-phenylbenzaldehyde
PubChem CID88643270
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name3-[(3-nitro-2-pyridinyl)amino]-2-phenylbenzaldehyde
SMILESO=Cc1cccc(Nc2ncccc2[N+](=O)[O-])c1-c1ccccc1
InChIInChI=1S/C18H13N3O3/c22-12-14-8-4-9-15(17(14)13-6-2-1-3-7-13)20-18-16(21(23)24)10-5-11-19-18/h1-12H,(H,19,20)
InChIKeyBPZHRWFJHGGUTR-UHFFFAOYSA-N
XLogP4.21
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

N-naphthalen-1-yl-3-nitropyridin-2-amine
CID 3725963
(2-chlorophenyl)-[2-[(3-nitro-2-pyridinyl)amino]phenyl]methanone
CID 13388386
[3-[(3-nitro-2-pyridinyl)amino]phenyl]-phenylmethanone
CID 22724326
2-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 3091226
(3-nitro-2-pyridinyl)hydrazine
CID 3578935
N-methyl-3-nitropyridin-2-amine
CID 556349
9-ethyl-N-(3-nitro-2-pyridinyl)carbazol-1-amine
CID 18766601
but-2-ene;ethane;N-(3-methylphenyl)-3-nitropyridin-2-amine;3-nitro-N-phenylpyridin-2-amine;prop-1-ene
CID 162194735
sodium 2-nitrobenzaldehyde
CID 23669302
3,4-dimethyl-5-N-(3-nitro-2-pyridinyl)pyridine-2,5-diamine
CID 146173085
N-(2-bromo-4-iodophenyl)-3-nitropyridin-2-amine
CID 70103878
2-[3-nitro-2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 154389587

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitro-2-pyridinyl)amino]-2-phenylbenzaldehyde?
The IUPAC name of 3-[(3-nitro-2-pyridinyl)amino]-2-phenylbenzaldehyde (CID 88643270) is 3-[(3-nitro-2-pyridinyl)amino]-2-phenylbenzaldehyde.
What is the SMILES notation for 3-[(3-nitro-2-pyridinyl)amino]-2-phenylbenzaldehyde?
The canonical SMILES for 3-[(3-nitro-2-pyridinyl)amino]-2-phenylbenzaldehyde is O=Cc1cccc(Nc2ncccc2[N+](=O)[O-])c1-c1ccccc1.
What is the InChIKey of 3-[(3-nitro-2-pyridinyl)amino]-2-phenylbenzaldehyde?
The InChIKey is BPZHRWFJHGGUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c22-12-14-8-4-9-15(17(14)13-6-2-1-3-7-13)20-18-16(21(23)24)10-5-11-19-18/h1-12H,(H,19,20).
What are the key properties of 3-[(3-nitro-2-pyridinyl)amino]-2-phenylbenzaldehyde?
3-[(3-nitro-2-pyridinyl)amino]-2-phenylbenzaldehyde has a molecular weight of 319.32 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitro-2-pyridinyl)amino]-2-phenylbenzaldehyde is sourced from PubChem (CID 88643270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).