1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea

C12H14N4O3 — CID 55174543

IUPAC1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea
SMILESCC(CC#N)N(C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N4O3/c1-9(7-8-13)15(2)12(17)14-10-3-5-11(6-4-10)16(18)19/h3-6,9H,7H2,1-2H3,(H,14,17)
InChIKeyHJYPFVUMVHPPQQ-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.36
Rot. Bonds4

About 1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea

1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea (PubChem CID 55174543) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea
PubChem CID55174543
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea
SMILESCC(CC#N)N(C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N4O3/c1-9(7-8-13)15(2)12(17)14-10-3-5-11(6-4-10)16(18)19/h3-6,9H,7H2,1-2H3,(H,14,17)
InChIKeyHJYPFVUMVHPPQQ-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
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'}

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Related Compounds

1-[(2S)-butan-2-yl]-1-methyl-3-(4-nitrophenyl)urea
CID 94031767
1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
CID 63225008
1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 63224865
1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea
CID 54946123
4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63228672
1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea
CID 86797514
3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228357
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid
CID 65349900
1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea
CID 106441668
3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829429
3-(4-cyanophenyl)-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea
CID 47023587

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea (CID 55174543) is 1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea is CC(CC#N)N(C)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea?
The InChIKey is HJYPFVUMVHPPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-9(7-8-13)15(2)12(17)14-10-3-5-11(6-4-10)16(18)19/h3-6,9H,7H2,1-2H3,(H,14,17).
What are the key properties of 1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea?
1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea has a molecular weight of 262.27 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea is sourced from PubChem (CID 55174543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).