1-(6-bromo-2-pyridinyl)-3-(3-nitrophenyl)urea

C12H9BrN4O3 — CID 43520597

IUPAC1-(6-bromo-2-pyridinyl)-3-(3-nitrophenyl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)Nc1cccc(Br)n1
InChIInChI=1S/C12H9BrN4O3/c13-10-5-2-6-11(15-10)16-12(18)14-8-3-1-4-9(7-8)17(19)20/h1-7H,(H2,14,15,16,18)
InChIKeyIWGKFAOAWZDJSQ-UHFFFAOYSA-N
MW337.13 g/mol
LogP3.40
Rot. Bonds3

About 1-(6-bromo-2-pyridinyl)-3-(3-nitrophenyl)urea

1-(6-bromo-2-pyridinyl)-3-(3-nitrophenyl)urea (PubChem CID 43520597) has the molecular formula C12H9BrN4O3 and a molecular weight of 337.13 g/mol. Its IUPAC name is 1-(6-bromo-2-pyridinyl)-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(6-bromo-2-pyridinyl)-3-(3-nitrophenyl)urea
PubChem CID43520597
Molecular FormulaC12H9BrN4O3
Molecular Weight337.13 g/mol
Exact Mass335.99
IUPAC Name1-(6-bromo-2-pyridinyl)-3-(3-nitrophenyl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)Nc1cccc(Br)n1
InChIInChI=1S/C12H9BrN4O3/c13-10-5-2-6-11(15-10)16-12(18)14-8-3-1-4-9(7-8)17(19)20/h1-7H,(H2,14,15,16,18)
InChIKeyIWGKFAOAWZDJSQ-UHFFFAOYSA-N
XLogP3.40
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

1-(3-hydroxyphenyl)-3-(3-nitrophenyl)urea
CID 28540569
1-(5-methyl-2-pyridinyl)-3-(3-nitrophenyl)urea
CID 971660
N-(6-bromo-2-pyridinyl)-2-methyl-5-nitrobenzamide
CID 47363958
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
2-[2-[(3-nitrophenyl)carbamoyl]hydrazinyl]-2-oxoacetamide
CID 5073595
N-(6-bromo-2-pyridinyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 43640235
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
1-(3-nitrophenyl)-3-(trifluoromethyl)urea
CID 108865882
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
N-[4-[(3-nitrophenyl)carbamoylamino]anilino]carbamoyl iodide
CID 88714573
N-methyl-4-[(3-nitrophenyl)carbamoylamino]benzamide
CID 17180814
1-[(3-nitrophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 43341699

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-pyridinyl)-3-(3-nitrophenyl)urea?
The IUPAC name of 1-(6-bromo-2-pyridinyl)-3-(3-nitrophenyl)urea (CID 43520597) is 1-(6-bromo-2-pyridinyl)-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-(6-bromo-2-pyridinyl)-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-(6-bromo-2-pyridinyl)-3-(3-nitrophenyl)urea is O=C(Nc1cccc([N+](=O)[O-])c1)Nc1cccc(Br)n1.
What is the InChIKey of 1-(6-bromo-2-pyridinyl)-3-(3-nitrophenyl)urea?
The InChIKey is IWGKFAOAWZDJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O3/c13-10-5-2-6-11(15-10)16-12(18)14-8-3-1-4-9(7-8)17(19)20/h1-7H,(H2,14,15,16,18).
What are the key properties of 1-(6-bromo-2-pyridinyl)-3-(3-nitrophenyl)urea?
1-(6-bromo-2-pyridinyl)-3-(3-nitrophenyl)urea has a molecular weight of 337.13 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-pyridinyl)-3-(3-nitrophenyl)urea is sourced from PubChem (CID 43520597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).