1-butyl-3-(3-nitro-2-pyridinyl)urea

C10H14N4O3 — CID 134104979

IUPAC1-butyl-3-(3-nitro-2-pyridinyl)urea
SMILESCCCCNC(=O)Nc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N4O3/c1-2-3-6-12-10(15)13-9-8(14(16)17)5-4-7-11-9/h4-5,7H,2-3,6H2,1H3,(H2,11,12,13,15)
InChIKeyOMRSJDGXYAOLSG-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.91
Rot. Bonds5

About 1-butyl-3-(3-nitro-2-pyridinyl)urea

1-butyl-3-(3-nitro-2-pyridinyl)urea (PubChem CID 134104979) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 1-butyl-3-(3-nitro-2-pyridinyl)urea.

Molecular Properties

Compound Name1-butyl-3-(3-nitro-2-pyridinyl)urea
PubChem CID134104979
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name1-butyl-3-(3-nitro-2-pyridinyl)urea
SMILESCCCCNC(=O)Nc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N4O3/c1-2-3-6-12-10(15)13-9-8(14(16)17)5-4-7-11-9/h4-5,7H,2-3,6H2,1H3,(H2,11,12,13,15)
InChIKeyOMRSJDGXYAOLSG-UHFFFAOYSA-N
XLogP1.91
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-nitro-2-pyridinyl)-3-phenylurea
CID 134095340
1-butyl-3-(2-methyl-3-pyridinyl)urea
CID 115667861
1-butyl-3-(5-methyl-2-nitrophenyl)urea
CID 116657565
1-(3-chloro-2-pyridinyl)-3-propylurea
CID 103886211
1-(2-nitrophenyl)-3-propylurea
CID 31682023
1-butyl-3-(5-fluoro-2-nitrophenyl)urea
CID 116656955
N-methyl-3-nitropyridin-2-amine
CID 556349
3-[(3-nitro-2-pyridinyl)amino]propan-1-ol;hydrochloride
CID 71299310
4-bromo-N-[3-[(3-nitro-2-pyridinyl)amino]propyl]benzamide
CID 133275173
N-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 52664309
N-hexyl-2-(2-nitrophenyl)acetamide
CID 3386287
N,N-dimethyl-2-[(3-nitro-2-pyridinyl)amino]acetamide
CID 9339733

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-nitro-2-pyridinyl)urea?
The IUPAC name of 1-butyl-3-(3-nitro-2-pyridinyl)urea (CID 134104979) is 1-butyl-3-(3-nitro-2-pyridinyl)urea.
What is the SMILES notation for 1-butyl-3-(3-nitro-2-pyridinyl)urea?
The canonical SMILES for 1-butyl-3-(3-nitro-2-pyridinyl)urea is CCCCNC(=O)Nc1ncccc1[N+](=O)[O-].
What is the InChIKey of 1-butyl-3-(3-nitro-2-pyridinyl)urea?
The InChIKey is OMRSJDGXYAOLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-2-3-6-12-10(15)13-9-8(14(16)17)5-4-7-11-9/h4-5,7H,2-3,6H2,1H3,(H2,11,12,13,15).
What are the key properties of 1-butyl-3-(3-nitro-2-pyridinyl)urea?
1-butyl-3-(3-nitro-2-pyridinyl)urea has a molecular weight of 238.25 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-nitro-2-pyridinyl)urea is sourced from PubChem (CID 134104979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).