1-(2-chloro-4-nitrophenyl)-3-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea

C15H18ClN3O4 — CID 111434456

IUPAC1-(2-chloro-4-nitrophenyl)-3-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)NC1C2CCC(C2)C1CO
InChIInChI=1S/C15H18ClN3O4/c16-12-6-10(19(22)23)3-4-13(12)17-15(21)18-14-9-2-1-8(5-9)11(14)7-20/h3-4,6,8-9,11,14,20H,1-2,5,7H2,(H2,17,18,21)
InChIKeyXGNYNTHSVNQHSF-UHFFFAOYSA-N
MW339.78 g/mol
LogP2.78
Rot. Bonds4

About 1-(2-chloro-4-nitrophenyl)-3-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea

1-(2-chloro-4-nitrophenyl)-3-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea (PubChem CID 111434456) has the molecular formula C15H18ClN3O4 and a molecular weight of 339.78 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)-3-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)-3-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea
PubChem CID111434456
Molecular FormulaC15H18ClN3O4
Molecular Weight339.78 g/mol
Exact Mass339.10
IUPAC Name1-(2-chloro-4-nitrophenyl)-3-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)NC1C2CCC(C2)C1CO
InChIInChI=1S/C15H18ClN3O4/c16-12-6-10(19(22)23)3-4-13(12)17-15(21)18-14-9-2-1-8(5-9)11(14)7-20/h3-4,6,8-9,11,14,20H,1-2,5,7H2,(H2,17,18,21)
InChIKeyXGNYNTHSVNQHSF-UHFFFAOYSA-N
XLogP2.78
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 52.78
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

1-(2-chloro-4-nitrophenyl)-3-cyclopropylurea
CID 47196003
trans-(1S,2S)-2-[(2-chloro-4-nitrophenyl)carbamoylamino]cycloheptane-1-carboxamide
CID 96540285
1-(2-chloro-4-nitrophenyl)-3-[(3R)-6-oxopiperidin-3-yl]urea
CID 95733889
N-(2-chloro-4-nitrophenyl)-4-hydroxybutanamide
CID 79200065
N-(2-chloro-4-nitrophenyl)-2-(4-hydroxypiperidin-1-yl)propanamide
CID 46801980
N-(2-chloro-4-nitrophenyl)-2-(cyclopropylmethylamino)acetamide
CID 60868352
N-(2-chloro-4-nitrophenyl)-2,2-difluoroacetamide
CID 103514907
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[2-(2,2,2-trifluoroethyl)phenyl]urea
CID 98220666
N-(2-chloro-4-nitrophenyl)adamantane-1-carboxamide
CID 4576199
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide
CID 11892754
2-hydroxyethyl N-(2-chloro-4-nitrophenyl)carbamate
CID 79345171

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)-3-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)-3-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea (CID 111434456) is 1-(2-chloro-4-nitrophenyl)-3-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)-3-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)-3-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea is O=C(Nc1ccc([N+](=O)[O-])cc1Cl)NC1C2CCC(C2)C1CO.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)-3-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea?
The InChIKey is XGNYNTHSVNQHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O4/c16-12-6-10(19(22)23)3-4-13(12)17-15(21)18-14-9-2-1-8(5-9)11(14)7-20/h3-4,6,8-9,11,14,20H,1-2,5,7H2,(H2,17,18,21).
What are the key properties of 1-(2-chloro-4-nitrophenyl)-3-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea?
1-(2-chloro-4-nitrophenyl)-3-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea has a molecular weight of 339.78 g/mol, XLogP of 2.78, 4 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-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea is sourced from PubChem (CID 111434456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).