1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea

C12H14N4O3 — CID 54946123

IUPAC1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea
SMILESCC(C#N)CN(C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N4O3/c1-9(7-13)8-15(2)12(17)14-10-3-5-11(6-4-10)16(18)19/h3-6,9H,8H2,1-2H3,(H,14,17)
InChIKeyNCCAGIODUSHDOG-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.22
Rot. Bonds4

About 1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea

1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea (PubChem CID 54946123) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea
PubChem CID54946123
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea
SMILESCC(C#N)CN(C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N4O3/c1-9(7-13)8-15(2)12(17)14-10-3-5-11(6-4-10)16(18)19/h3-6,9H,8H2,1-2H3,(H,14,17)
InChIKeyNCCAGIODUSHDOG-UHFFFAOYSA-N
XLogP2.22
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
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'}

Analyze 1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R)-2-cyanopropyl]-3-(4-methoxyphenyl)-1-methylurea
CID 51957413
1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea
CID 55174543
1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea
CID 106441668
1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea
CID 94031767
3-(3-aminophenyl)-1-(2-cyanopropyl)-1-methylurea
CID 54990972
N-(2-cyanopropyl)-5-(ethylamino)-N-methyl-2-nitrobenzamide
CID 62180143
3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829429
3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea
CID 3769604
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea
CID 86976512
1-cyano-N-(4-nitrophenyl)formamide
CID 10607728

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea (CID 54946123) is 1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea is CC(C#N)CN(C)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea?
The InChIKey is NCCAGIODUSHDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-9(7-13)8-15(2)12(17)14-10-3-5-11(6-4-10)16(18)19/h3-6,9H,8H2,1-2H3,(H,14,17).
What are the key properties of 1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea?
1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea has a molecular weight of 262.27 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea is sourced from PubChem (CID 54946123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).