1-(2-chloro-4-nitrophenyl)-3-[(3R)-6-oxopiperidin-3-yl]urea

C12H13ClN4O4 — CID 95733889

IUPAC1-(2-chloro-4-nitrophenyl)-3-[(3R)-6-oxopiperidin-3-yl]urea
SMILESO=C1CC[C@@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CN1
InChIInChI=1S/C12H13ClN4O4/c13-9-5-8(17(20)21)2-3-10(9)16-12(19)15-7-1-4-11(18)14-6-7/h2-3,5,7H,1,4,6H2,(H,14,18)(H2,15,16,19)/t7-/m1/s1
InChIKeyBKUTUVTVFKOROS-SSDOTTSWSA-N
MW312.71 g/mol
LogP1.65
Rot. Bonds3

About 1-(2-chloro-4-nitrophenyl)-3-[(3R)-6-oxopiperidin-3-yl]urea

1-(2-chloro-4-nitrophenyl)-3-[(3R)-6-oxopiperidin-3-yl]urea (PubChem CID 95733889) has the molecular formula C12H13ClN4O4 and a molecular weight of 312.71 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)-3-[(3R)-6-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)-3-[(3R)-6-oxopiperidin-3-yl]urea
PubChem CID95733889
Molecular FormulaC12H13ClN4O4
Molecular Weight312.71 g/mol
Exact Mass312.06
IUPAC Name1-(2-chloro-4-nitrophenyl)-3-[(3R)-6-oxopiperidin-3-yl]urea
SMILESO=C1CC[C@@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CN1
InChIInChI=1S/C12H13ClN4O4/c13-9-5-8(17(20)21)2-3-10(9)16-12(19)15-7-1-4-11(18)14-6-7/h2-3,5,7H,1,4,6H2,(H,14,18)(H2,15,16,19)/t7-/m1/s1
InChIKeyBKUTUVTVFKOROS-SSDOTTSWSA-N
XLogP1.65
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 51.65
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

2-chloro-4-nitro-N-(6-oxopiperidin-3-yl)benzamide
CID 60616971
5-(2-chloro-4-nitroanilino)piperidin-2-one
CID 62490251
1-(2-chloro-4-nitrophenyl)-3-cyclopropylurea
CID 47196003
5-nitro-2-[(6-oxopiperidin-3-yl)amino]benzoic acid
CID 63661956
4-nitro-N-(6-oxopiperidin-3-yl)benzamide
CID 60617057
5-chloro-2-nitro-N-(6-oxopiperidin-3-yl)benzamide
CID 62896045
1-(2-chloro-4-nitrophenyl)-3-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea
CID 111434456
3-chloro-2-nitro-N-(6-oxopiperidin-3-yl)benzamide
CID 79832497
1-(3-chlorophenyl)-3-(6-oxopiperidin-3-yl)urea
CID 62491459
1-cyclopropyl-3-(2-hydroxy-4-nitrophenyl)urea
CID 107745859
trans-(1S,2S)-2-[(2-chloro-4-nitrophenyl)carbamoylamino]cycloheptane-1-carboxamide
CID 96540285
2-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid
CID 63661272

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)-3-[(3R)-6-oxopiperidin-3-yl]urea?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)-3-[(3R)-6-oxopiperidin-3-yl]urea (CID 95733889) is 1-(2-chloro-4-nitrophenyl)-3-[(3R)-6-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)-3-[(3R)-6-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)-3-[(3R)-6-oxopiperidin-3-yl]urea is O=C1CC[C@@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CN1.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)-3-[(3R)-6-oxopiperidin-3-yl]urea?
The InChIKey is BKUTUVTVFKOROS-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13ClN4O4/c13-9-5-8(17(20)21)2-3-10(9)16-12(19)15-7-1-4-11(18)14-6-7/h2-3,5,7H,1,4,6H2,(H,14,18)(H2,15,16,19)/t7-/m1/s1.
What are the key properties of 1-(2-chloro-4-nitrophenyl)-3-[(3R)-6-oxopiperidin-3-yl]urea?
1-(2-chloro-4-nitrophenyl)-3-[(3R)-6-oxopiperidin-3-yl]urea has a molecular weight of 312.71 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)-3-[(3R)-6-oxopiperidin-3-yl]urea is sourced from PubChem (CID 95733889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).