[4-[(5-cyano-2-nitroanilino)methyl]phenyl]urea

C15H13N5O3 — CID 133478977

IUPAC[4-[(5-cyano-2-nitroanilino)methyl]phenyl]urea
SMILESN#Cc1ccc([N+](=O)[O-])c(NCc2ccc(NC(N)=O)cc2)c1
InChIInChI=1S/C15H13N5O3/c16-8-11-3-6-14(20(22)23)13(7-11)18-9-10-1-4-12(5-2-10)19-15(17)21/h1-7,18H,9H2,(H3,17,19,21)
InChIKeySYULGBBEHPXZJS-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.57
Rot. Bonds5

About [4-[(5-cyano-2-nitroanilino)methyl]phenyl]urea

[4-[(5-cyano-2-nitroanilino)methyl]phenyl]urea (PubChem CID 133478977) has the molecular formula C15H13N5O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is [4-[(5-cyano-2-nitroanilino)methyl]phenyl]urea.

Molecular Properties

Compound Name[4-[(5-cyano-2-nitroanilino)methyl]phenyl]urea
PubChem CID133478977
Molecular FormulaC15H13N5O3
Molecular Weight311.30 g/mol
Exact Mass311.10
IUPAC Name[4-[(5-cyano-2-nitroanilino)methyl]phenyl]urea
SMILESN#Cc1ccc([N+](=O)[O-])c(NCc2ccc(NC(N)=O)cc2)c1
InChIInChI=1S/C15H13N5O3/c16-8-11-3-6-14(20(22)23)13(7-11)18-9-10-1-4-12(5-2-10)19-15(17)21/h1-7,18H,9H2,(H3,17,19,21)
InChIKeySYULGBBEHPXZJS-UHFFFAOYSA-N
XLogP2.57
TPSA134.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
CID 116650491
3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile
CID 104713419
4-(5-cyano-2-nitroanilino)butanamide
CID 104713484
5-(5-cyano-2-nitroanilino)pentanamide
CID 106239115
3-[[(E)-4-aminobut-2-enyl]amino]-4-nitrobenzonitrile
CID 104713993
4-[(3-bromo-4-nitroanilino)methyl]benzonitrile
CID 82862348
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158
[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea
CID 133436481
3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile
CID 104713885
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
2-(5-cyano-2-nitroanilino)-2-methylpropanamide
CID 104713533
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile
CID 66101217

Frequently Asked Questions

What is the IUPAC name of [4-[(5-cyano-2-nitroanilino)methyl]phenyl]urea?
The IUPAC name of [4-[(5-cyano-2-nitroanilino)methyl]phenyl]urea (CID 133478977) is [4-[(5-cyano-2-nitroanilino)methyl]phenyl]urea.
What is the SMILES notation for [4-[(5-cyano-2-nitroanilino)methyl]phenyl]urea?
The canonical SMILES for [4-[(5-cyano-2-nitroanilino)methyl]phenyl]urea is N#Cc1ccc([N+](=O)[O-])c(NCc2ccc(NC(N)=O)cc2)c1.
What is the InChIKey of [4-[(5-cyano-2-nitroanilino)methyl]phenyl]urea?
The InChIKey is SYULGBBEHPXZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3/c16-8-11-3-6-14(20(22)23)13(7-11)18-9-10-1-4-12(5-2-10)19-15(17)21/h1-7,18H,9H2,(H3,17,19,21).
What are the key properties of [4-[(5-cyano-2-nitroanilino)methyl]phenyl]urea?
[4-[(5-cyano-2-nitroanilino)methyl]phenyl]urea has a molecular weight of 311.30 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-cyano-2-nitroanilino)methyl]phenyl]urea is sourced from PubChem (CID 133478977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).