2-[[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate

C15H14Cl2NO3- — CID 6920406

IUPAC2-[[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate
SMILESCC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C15H15Cl2NO3/c1-15(2)9(7-11(16)17)12(15)13(19)18-10-6-4-3-5-8(10)14(20)21/h3-7,9,12H,1-2H3,(H,18,19)(H,20,21)/p-1/t9-,12+/m0/s1
InChIKeyBRFXGVVYPHCOTN-JOYOIKCWSA-M
MW327.19 g/mol
LogP2.58
Rot. Bonds4

About 2-[[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate

2-[[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate (PubChem CID 6920406) has the molecular formula C15H14Cl2NO3- and a molecular weight of 327.19 g/mol. Its IUPAC name is 2-[[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Name2-[[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate
PubChem CID6920406
Molecular FormulaC15H14Cl2NO3-
Molecular Weight327.19 g/mol
Exact Mass326.04
IUPAC Name2-[[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate
SMILESCC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C15H15Cl2NO3/c1-15(2)9(7-11(16)17)12(15)13(19)18-10-6-4-3-5-8(10)14(20)21/h3-7,9,12H,1-2H3,(H,18,19)(H,20,21)/p-1/t9-,12+/m0/s1
InChIKeyBRFXGVVYPHCOTN-JOYOIKCWSA-M
XLogP2.58
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate
CID 3571392
cis-(1R,3S)-N-(2-chlorophenyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 677652
cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-naphthalen-1-ylcyclopropane-1-carboxamide
CID 679853
cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide
CID 677691
4-[[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate
CID 7453301
3-(2,2-dichloroethenyl)-2,2-dimethyl-N-pyridin-2-ylcyclopropane-1-carboxamide
CID 11403391
2,2-dimethyl-N-(2-methylphenyl)-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 24534677
N-benzyl-2-[[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]benzamide
CID 7330873
cis-(1S,3R)-N-(4-bromophenyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 1368388
3-(2,2-dichloroethenyl)-2,2-dimethyl-N-(5-methyl-2-pyridinyl)cyclopropane-1-carboxamide
CID 11243487
cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-pyridin-3-ylcyclopropane-1-carboxamide
CID 674063
cis-(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[3-methyl-4-[(2-methylphenyl)diazenyl]phenyl]cyclopropane-1-carboxamide
CID 7329409

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate?
The IUPAC name of 2-[[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate (CID 6920406) is 2-[[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for 2-[[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for 2-[[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate is CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1ccccc1C(=O)[O-].
What is the InChIKey of 2-[[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate?
The InChIKey is BRFXGVVYPHCOTN-JOYOIKCWSA-M. The full InChI is InChI=1S/C15H15Cl2NO3/c1-15(2)9(7-11(16)17)12(15)13(19)18-10-6-4-3-5-8(10)14(20)21/h3-7,9,12H,1-2H3,(H,18,19)(H,20,21)/p-1/t9-,12+/m0/s1.
What are the key properties of 2-[[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate?
2-[[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate has a molecular weight of 327.19 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 6920406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).