1-(4-chloro-3-nitrophenyl)-3-piperidin-1-ylurea

C12H15ClN4O3 — CID 2779586

IUPAC1-(4-chloro-3-nitrophenyl)-3-piperidin-1-ylurea
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)NN1CCCCC1
InChIInChI=1S/C12H15ClN4O3/c13-10-5-4-9(8-11(10)17(19)20)14-12(18)15-16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H2,14,15,18)
InChIKeyIAQQVAFTVLSRBT-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.77
Rot. Bonds3

About 1-(4-chloro-3-nitrophenyl)-3-piperidin-1-ylurea

1-(4-chloro-3-nitrophenyl)-3-piperidin-1-ylurea (PubChem CID 2779586) has the molecular formula C12H15ClN4O3 and a molecular weight of 298.73 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-piperidin-1-ylurea.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-piperidin-1-ylurea
PubChem CID2779586
Molecular FormulaC12H15ClN4O3
Molecular Weight298.73 g/mol
Exact Mass298.08
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-piperidin-1-ylurea
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)NN1CCCCC1
InChIInChI=1S/C12H15ClN4O3/c13-10-5-4-9(8-11(10)17(19)20)14-12(18)15-16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H2,14,15,18)
InChIKeyIAQQVAFTVLSRBT-UHFFFAOYSA-N
XLogP2.77
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.77
H-Bond Donors ≤ 52
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-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
4-chloro-3-nitro-N-piperidin-1-ylbenzenesulfonamide
CID 83014231
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N-(4-chloro-3-nitrophenyl)-N'-(2,6-dichlorophenyl)oxamide
CID 108512848
1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875215
5-[(4-chloro-3-nitrophenyl)carbamoyl]furan-2-carboxylic acid
CID 107812070
1-amino-N-(4-chloro-3-nitrophenyl)cyclobutane-1-carboxamide
CID 81178722
(3R,5R)-N-(4-chloro-3-nitrophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 27493583
(2S,3R)-2-[(4-chloro-3-nitrophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107812019
4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride
CID 163326580
1-(4-chloro-3-nitrophenyl)-3-(1H-pyrazol-4-yl)urea
CID 60577073
methyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate
CID 103601678

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-piperidin-1-ylurea?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-piperidin-1-ylurea (CID 2779586) is 1-(4-chloro-3-nitrophenyl)-3-piperidin-1-ylurea.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-piperidin-1-ylurea?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-3-piperidin-1-ylurea is O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)NN1CCCCC1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-piperidin-1-ylurea?
The InChIKey is IAQQVAFTVLSRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O3/c13-10-5-4-9(8-11(10)17(19)20)14-12(18)15-16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H2,14,15,18).
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-piperidin-1-ylurea?
1-(4-chloro-3-nitrophenyl)-3-piperidin-1-ylurea has a molecular weight of 298.73 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-3-piperidin-1-ylurea is sourced from PubChem (CID 2779586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).