3-[(4-chloro-2-nitrophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H13ClN2O5 — CID 64837492

IUPAC3-[(4-chloro-2-nitrophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN2O5/c1-13(2)9(10(13)12(18)19)11(17)15-7-4-3-6(14)5-8(7)16(20)21/h3-5,9-10H,1-2H3,(H,15,17)(H,18,19)
InChIKeyBCULYFWAWZDINW-UHFFFAOYSA-N
MW312.71 g/mol
LogP2.54
Rot. Bonds4

About 3-[(4-chloro-2-nitrophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(4-chloro-2-nitrophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 64837492) has the molecular formula C13H13ClN2O5 and a molecular weight of 312.71 g/mol. Its IUPAC name is 3-[(4-chloro-2-nitrophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-nitrophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID64837492
Molecular FormulaC13H13ClN2O5
Molecular Weight312.71 g/mol
Exact Mass312.05
IUPAC Name3-[(4-chloro-2-nitrophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN2O5/c1-13(2)9(10(13)12(18)19)11(17)15-7-4-3-6(14)5-8(7)16(20)21/h3-5,9-10H,1-2H3,(H,15,17)(H,18,19)
InChIKeyBCULYFWAWZDINW-UHFFFAOYSA-N
XLogP2.54
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 52.54
H-Bond Donors ≤ 52
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

3-[(2,4-dichlorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64834801
2,2-dimethyl-3-[(5-methyl-2-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115912316
cis-(1R,3S)-3-[(5-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 52902046
3-[(5-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 52996759
4-amino-N-(4-chloro-2-nitrophenyl)oxolane-3-carboxamide
CID 66241218
N-(4-chloro-2-nitrophenyl)-2-oxobutanamide
CID 54214320
1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea
CID 113218543
1-(aminomethyl)-N-(4-chloro-2-nitrophenyl)cyclopentane-1-carboxamide
CID 115434825
1-amino-N-(4-chloro-2-nitrophenyl)cyclobutane-1-carboxamide
CID 81178795
3-amino-N-(4-chloro-2-nitrophenyl)butanamide
CID 60837665
N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 83193364
(2R)-N-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxamide
CID 104900585

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-nitrophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(4-chloro-2-nitrophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 64837492) is 3-[(4-chloro-2-nitrophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-chloro-2-nitrophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-2-nitrophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-chloro-2-nitrophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is BCULYFWAWZDINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O5/c1-13(2)9(10(13)12(18)19)11(17)15-7-4-3-6(14)5-8(7)16(20)21/h3-5,9-10H,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-[(4-chloro-2-nitrophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(4-chloro-2-nitrophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 312.71 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-nitrophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 64837492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).