2-(bicyclo[3.1.0]hexane-6-carbonylamino)-3,6-dichlorobenzoic acid

C14H13Cl2NO3 — CID 107048581

IUPAC2-(bicyclo[3.1.0]hexane-6-carbonylamino)-3,6-dichlorobenzoic acid
SMILESO=C(O)c1c(Cl)ccc(Cl)c1NC(=O)C1C2CCCC21
InChIInChI=1S/C14H13Cl2NO3/c15-8-4-5-9(16)12(11(8)14(19)20)17-13(18)10-6-2-1-3-7(6)10/h4-7,10H,1-3H2,(H,17,18)(H,19,20)
InChIKeyXSRBOAFNRYRUGJ-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.68
Rot. Bonds3

About 2-(bicyclo[3.1.0]hexane-6-carbonylamino)-3,6-dichlorobenzoic acid

2-(bicyclo[3.1.0]hexane-6-carbonylamino)-3,6-dichlorobenzoic acid (PubChem CID 107048581) has the molecular formula C14H13Cl2NO3 and a molecular weight of 314.17 g/mol. Its IUPAC name is 2-(bicyclo[3.1.0]hexane-6-carbonylamino)-3,6-dichlorobenzoic acid.

Molecular Properties

Compound Name2-(bicyclo[3.1.0]hexane-6-carbonylamino)-3,6-dichlorobenzoic acid
PubChem CID107048581
Molecular FormulaC14H13Cl2NO3
Molecular Weight314.17 g/mol
Exact Mass313.03
IUPAC Name2-(bicyclo[3.1.0]hexane-6-carbonylamino)-3,6-dichlorobenzoic acid
SMILESO=C(O)c1c(Cl)ccc(Cl)c1NC(=O)C1C2CCCC21
InChIInChI=1S/C14H13Cl2NO3/c15-8-4-5-9(16)12(11(8)14(19)20)17-13(18)10-6-2-1-3-7(6)10/h4-7,10H,1-3H2,(H,17,18)(H,19,20)
InChIKeyXSRBOAFNRYRUGJ-UHFFFAOYSA-N
XLogP3.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,6-dichloro-2-(oxane-4-carbonylamino)benzoic acid
CID 107048594
3,6-dichloro-2-(cyclohex-3-ene-1-carbonylamino)benzoic acid
CID 107048676
3,6-dichloro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid
CID 107048504
N-(4-iodophenyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 79600560
N-(4-chloro-2-iodophenyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 103766784
3,6-dichloro-2-[(2-methoxyacetyl)amino]benzoic acid
CID 107047930
2-[(4-bromobenzoyl)amino]-3,6-dichlorobenzoic acid
CID 107047863
(1R,6R)-N-[4-[4-[[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]phenyl]phenyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 6968106
3,6-dichloro-2-[(3-chlorothiophene-2-carbonyl)amino]benzoic acid
CID 107048425
N-(4-formylphenyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 106912187
3,6-dichloro-2-[(6-chloropyridine-2-carbonyl)amino]benzoic acid
CID 107048836
N-(2,6-dichlorophenyl)cyclohexanecarboxamide
CID 897145

Frequently Asked Questions

What is the IUPAC name of 2-(bicyclo[3.1.0]hexane-6-carbonylamino)-3,6-dichlorobenzoic acid?
The IUPAC name of 2-(bicyclo[3.1.0]hexane-6-carbonylamino)-3,6-dichlorobenzoic acid (CID 107048581) is 2-(bicyclo[3.1.0]hexane-6-carbonylamino)-3,6-dichlorobenzoic acid.
What is the SMILES notation for 2-(bicyclo[3.1.0]hexane-6-carbonylamino)-3,6-dichlorobenzoic acid?
The canonical SMILES for 2-(bicyclo[3.1.0]hexane-6-carbonylamino)-3,6-dichlorobenzoic acid is O=C(O)c1c(Cl)ccc(Cl)c1NC(=O)C1C2CCCC21.
What is the InChIKey of 2-(bicyclo[3.1.0]hexane-6-carbonylamino)-3,6-dichlorobenzoic acid?
The InChIKey is XSRBOAFNRYRUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO3/c15-8-4-5-9(16)12(11(8)14(19)20)17-13(18)10-6-2-1-3-7(6)10/h4-7,10H,1-3H2,(H,17,18)(H,19,20).
What are the key properties of 2-(bicyclo[3.1.0]hexane-6-carbonylamino)-3,6-dichlorobenzoic acid?
2-(bicyclo[3.1.0]hexane-6-carbonylamino)-3,6-dichlorobenzoic acid has a molecular weight of 314.17 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bicyclo[3.1.0]hexane-6-carbonylamino)-3,6-dichlorobenzoic acid is sourced from PubChem (CID 107048581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).