1-(3-nitro-2-pyridinyl)-3-phenylurea

C12H10N4O3 — CID 134095340

IUPAC1-(3-nitro-2-pyridinyl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O3/c17-12(14-9-5-2-1-3-6-9)15-11-10(16(18)19)7-4-8-13-11/h1-8H,(H2,13,14,15,17)
InChIKeyHPPDLODXKCQPDY-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.63
Rot. Bonds3

About 1-(3-nitro-2-pyridinyl)-3-phenylurea

1-(3-nitro-2-pyridinyl)-3-phenylurea (PubChem CID 134095340) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 1-(3-nitro-2-pyridinyl)-3-phenylurea.

Molecular Properties

Compound Name1-(3-nitro-2-pyridinyl)-3-phenylurea
PubChem CID134095340
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name1-(3-nitro-2-pyridinyl)-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O3/c17-12(14-9-5-2-1-3-6-9)15-11-10(16(18)19)7-4-8-13-11/h1-8H,(H2,13,14,15,17)
InChIKeyHPPDLODXKCQPDY-UHFFFAOYSA-N
XLogP2.63
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-nitrophenyl)-3-phenylurea
CID 4109613
1-(3-cyano-2-pyridinyl)-3-phenylurea
CID 110472230
1-butyl-3-(3-nitro-2-pyridinyl)urea
CID 134104979
[3-[(3-nitro-2-pyridinyl)amino]phenyl]-phenylmethanone
CID 22724326
2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid
CID 62110473
(3-nitro-2-pyridinyl)hydrazine
CID 3578935
N-methyl-3-nitropyridin-2-amine
CID 556349
1-(2-methyl-6-nitrophenyl)-3-phenylurea
CID 3703717
2-[(3-nitro-2-pyridinyl)amino]oxyacetic acid
CID 115572218
3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid
CID 13214598
2-bromo-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366402
3-hydroxy-2-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 82025045

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitro-2-pyridinyl)-3-phenylurea?
The IUPAC name of 1-(3-nitro-2-pyridinyl)-3-phenylurea (CID 134095340) is 1-(3-nitro-2-pyridinyl)-3-phenylurea.
What is the SMILES notation for 1-(3-nitro-2-pyridinyl)-3-phenylurea?
The canonical SMILES for 1-(3-nitro-2-pyridinyl)-3-phenylurea is O=C(Nc1ccccc1)Nc1ncccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-nitro-2-pyridinyl)-3-phenylurea?
The InChIKey is HPPDLODXKCQPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c17-12(14-9-5-2-1-3-6-9)15-11-10(16(18)19)7-4-8-13-11/h1-8H,(H2,13,14,15,17).
What are the key properties of 1-(3-nitro-2-pyridinyl)-3-phenylurea?
1-(3-nitro-2-pyridinyl)-3-phenylurea has a molecular weight of 258.24 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-2-pyridinyl)-3-phenylurea is sourced from PubChem (CID 134095340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).