3-[(4-chlorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid

C17H16ClNO3 — CID 3105145

IUPAC3-[(4-chlorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
SMILESO=C(O)C1C(C(=O)Nc2ccc(Cl)cc2)C2C=CC1C21CC1
InChIInChI=1S/C17H16ClNO3/c18-9-1-3-10(4-2-9)19-15(20)13-11-5-6-12(14(13)16(21)22)17(11)7-8-17/h1-6,11-14H,7-8H2,(H,19,20)(H,21,22)
InChIKeyASDPUUJYSFIGGI-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.19
Rot. Bonds3

About 3-[(4-chlorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid

3-[(4-chlorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid (PubChem CID 3105145) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
PubChem CID3105145
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name3-[(4-chlorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
SMILESO=C(O)C1C(C(=O)Nc2ccc(Cl)cc2)C2C=CC1C21CC1
InChIInChI=1S/C17H16ClNO3/c18-9-1-3-10(4-2-9)19-15(20)13-11-5-6-12(14(13)16(21)22)17(11)7-8-17/h1-6,11-14H,7-8H2,(H,19,20)(H,21,22)
InChIKeyASDPUUJYSFIGGI-UHFFFAOYSA-N
XLogP3.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(3-Chlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2829238
2-[(3-Chloro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 2886294
2-[(4-Chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 294983
2-{[(2,4-Dichlorophenyl)amino]carbonyl}cyclohexanecarboxylic acid
CID 3241970
6-[(3-Chlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 3246802
3-(N-Phenylcarbamoyl)-5-norbornene-2-carboxylic acid
CID 300676
3-{[(2-Isopropylphenyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2887075
2-((2-Chlorophenyl)carbamoyl)cyclohexanecarboxylic acid
CID 2838863
3-(Phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883110
3-[(3,4-Dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2834870
Cambridge id 6073389
CID 3105144
3-({[3-(Acetylamino)-4-chlorophenyl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2895145

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The IUPAC name of 3-[(4-chlorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid (CID 3105145) is 3-[(4-chlorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The canonical SMILES for 3-[(4-chlorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid is O=C(O)C1C(C(=O)Nc2ccc(Cl)cc2)C2C=CC1C21CC1.
What is the InChIKey of 3-[(4-chlorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The InChIKey is ASDPUUJYSFIGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c18-9-1-3-10(4-2-9)19-15(20)13-11-5-6-12(14(13)16(21)22)17(11)7-8-17/h1-6,11-14H,7-8H2,(H,19,20)(H,21,22).
What are the key properties of 3-[(4-chlorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
3-[(4-chlorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 317.77 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 3105145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).