2-[3-(4-chloro-3-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid

C15H14ClNO4 — CID 66899005

IUPAC2-[3-(4-chloro-3-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
SMILESO=C(O)CC1C2C=CC(C2)C1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14ClNO4/c16-12-4-3-10(6-13(12)17(20)21)15-9-2-1-8(5-9)11(15)7-14(18)19/h1-4,6,8-9,11,15H,5,7H2,(H,18,19)
InChIKeyAFKVZBMSGCEJMX-UHFFFAOYSA-N
MW307.73 g/mol
LogP3.63
Rot. Bonds4

About 2-[3-(4-chloro-3-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid

2-[3-(4-chloro-3-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid (PubChem CID 66899005) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is 2-[3-(4-chloro-3-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chloro-3-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
PubChem CID66899005
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name2-[3-(4-chloro-3-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
SMILESO=C(O)CC1C2C=CC(C2)C1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14ClNO4/c16-12-4-3-10(6-13(12)17(20)21)15-9-2-1-8(5-9)11(15)7-14(18)19/h1-4,6,8-9,11,15H,5,7H2,(H,18,19)
InChIKeyAFKVZBMSGCEJMX-UHFFFAOYSA-N
XLogP3.63
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3-nitrophenyl)cyclopropane-1-carboxylic acid
CID 82228548
3-[3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid
CID 69020595
N-(4-chloro-3-nitrophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
CID 51180240
5-(4-chloro-3-nitrophenyl)bicyclo[2.1.0]pentane;methyl propanoate
CID 174373100
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
3-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid
CID 91467684
N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115603094
trans-(1S,2S)-N-(4-chloro-3-nitrophenyl)-2-phenylcyclopropane-1-carboxamide
CID 903153
4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide
CID 61409750
6-[(4-chloro-3-nitrobenzoyl)amino]hexanoic acid
CID 103602649
[1-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479604
4-chloro-3-nitrobenzohydrazide
CID 3704353

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-3-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
The IUPAC name of 2-[3-(4-chloro-3-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid (CID 66899005) is 2-[3-(4-chloro-3-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid.
What is the SMILES notation for 2-[3-(4-chloro-3-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
The canonical SMILES for 2-[3-(4-chloro-3-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid is O=C(O)CC1C2C=CC(C2)C1c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-(4-chloro-3-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
The InChIKey is AFKVZBMSGCEJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4/c16-12-4-3-10(6-13(12)17(20)21)15-9-2-1-8(5-9)11(15)7-14(18)19/h1-4,6,8-9,11,15H,5,7H2,(H,18,19).
What are the key properties of 2-[3-(4-chloro-3-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
2-[3-(4-chloro-3-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid has a molecular weight of 307.73 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-3-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid is sourced from PubChem (CID 66899005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).