1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[2-(3-nitrophenyl)ethyl]urea

C15H16N4O4 — CID 75433875

IUPAC1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[2-(3-nitrophenyl)ethyl]urea
SMILESCc1cc(NC(=O)NCCc2cccc([N+](=O)[O-])c2)c[nH]c1=O
InChIInChI=1S/C15H16N4O4/c1-10-7-12(9-17-14(10)20)18-15(21)16-6-5-11-3-2-4-13(8-11)19(22)23/h2-4,7-9H,5-6H2,1H3,(H,17,20)(H2,16,18,21)
InChIKeyQQZPDVUVTWNFHX-UHFFFAOYSA-N
MW316.32 g/mol
LogP1.96
Rot. Bonds5

About 1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[2-(3-nitrophenyl)ethyl]urea

1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[2-(3-nitrophenyl)ethyl]urea (PubChem CID 75433875) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is 1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[2-(3-nitrophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[2-(3-nitrophenyl)ethyl]urea
PubChem CID75433875
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[2-(3-nitrophenyl)ethyl]urea
SMILESCc1cc(NC(=O)NCCc2cccc([N+](=O)[O-])c2)c[nH]c1=O
InChIInChI=1S/C15H16N4O4/c1-10-7-12(9-17-14(10)20)18-15(21)16-6-5-11-3-2-4-13(8-11)19(22)23/h2-4,7-9H,5-6H2,1H3,(H,17,20)(H2,16,18,21)
InChIKeyQQZPDVUVTWNFHX-UHFFFAOYSA-N
XLogP1.96
TPSA117.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.96
H-Bond Donors ≤ 53
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-(3-bromophenyl)ethyl]-3-(3-nitrophenyl)urea
CID 108901627
1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[(3-nitrophenyl)methyl]urea
CID 143012773
1-(3,4-dimethylphenyl)-3-(2-phenylethyl)urea
CID 6470547
2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide
CID 60611649
1-(2-chloro-5-nitrophenyl)-3-[2-(3-chlorophenyl)ethyl]urea
CID 108901382
1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea
CID 55100826
3-[methyl-[2-(3-nitrophenyl)ethylcarbamoyl]amino]propanoic acid
CID 122008086
1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea
CID 24626919
1-methyl-3-[2-(3-nitrophenyl)ethyl]-1-prop-2-enylurea
CID 91649765
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea
CID 3832401
1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea
CID 115701849
1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea
CID 27734408

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[2-(3-nitrophenyl)ethyl]urea?
The IUPAC name of 1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[2-(3-nitrophenyl)ethyl]urea (CID 75433875) is 1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[2-(3-nitrophenyl)ethyl]urea.
What is the SMILES notation for 1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[2-(3-nitrophenyl)ethyl]urea?
The canonical SMILES for 1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[2-(3-nitrophenyl)ethyl]urea is Cc1cc(NC(=O)NCCc2cccc([N+](=O)[O-])c2)c[nH]c1=O.
What is the InChIKey of 1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[2-(3-nitrophenyl)ethyl]urea?
The InChIKey is QQZPDVUVTWNFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-10-7-12(9-17-14(10)20)18-15(21)16-6-5-11-3-2-4-13(8-11)19(22)23/h2-4,7-9H,5-6H2,1H3,(H,17,20)(H2,16,18,21).
What are the key properties of 1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[2-(3-nitrophenyl)ethyl]urea?
1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[2-(3-nitrophenyl)ethyl]urea has a molecular weight of 316.32 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[2-(3-nitrophenyl)ethyl]urea is sourced from PubChem (CID 75433875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).