(1R,6S)-4-chloro-6-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H15ClN2O6 — CID 7376061

IUPAC(1R,6S)-4-chloro-6-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(Cl)=CC[C@H]1C(=O)O
InChIInChI=1S/C15H15ClN2O6/c1-24-13-7-9(18(22)23)3-5-12(13)17-14(19)11-6-8(16)2-4-10(11)15(20)21/h2-3,5,7,10-11H,4,6H2,1H3,(H,17,19)(H,20,21)/t10-,11+/m1/s1
InChIKeyYUYISPSMVKNXOS-MNOVXSKESA-N
MW354.75 g/mol
LogP2.78
Rot. Bonds5

About (1R,6S)-4-chloro-6-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6S)-4-chloro-6-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 7376061) has the molecular formula C15H15ClN2O6 and a molecular weight of 354.75 g/mol. Its IUPAC name is (1R,6S)-4-chloro-6-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-4-chloro-6-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID7376061
Molecular FormulaC15H15ClN2O6
Molecular Weight354.75 g/mol
Exact Mass354.06
IUPAC Name(1R,6S)-4-chloro-6-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(Cl)=CC[C@H]1C(=O)O
InChIInChI=1S/C15H15ClN2O6/c1-24-13-7-9(18(22)23)3-5-12(13)17-14(19)11-6-8(16)2-4-10(11)15(20)21/h2-3,5,7,10-11H,4,6H2,1H3,(H,17,19)(H,20,21)/t10-,11+/m1/s1
InChIKeyYUYISPSMVKNXOS-MNOVXSKESA-N
XLogP2.78
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.75
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(1S,6R)-4-chloro-6-[(2-methoxy-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7428479
trans-(1R,2R)-N-(2-methoxy-4-nitrophenyl)-2-phenylcyclopropane-1-carboxamide
CID 7409539
1-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62881395
1-tert-butyl-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17081161
6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331123
(1R,6R)-6-[(2-chloro-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 897870
2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2892197
N-(2-methoxy-4-nitrophenyl)pyrrolidine-3-carboxamide
CID 63007363
1-(2-methoxy-4-nitrophenyl)-3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]thiourea
CID 40655251
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 108875488
1-cyclopropyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108887567
cis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93366490

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-4-chloro-6-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-4-chloro-6-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 7376061) is (1R,6S)-4-chloro-6-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-4-chloro-6-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-4-chloro-6-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(Cl)=CC[C@H]1C(=O)O.
What is the InChIKey of (1R,6S)-4-chloro-6-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is YUYISPSMVKNXOS-MNOVXSKESA-N. The full InChI is InChI=1S/C15H15ClN2O6/c1-24-13-7-9(18(22)23)3-5-12(13)17-14(19)11-6-8(16)2-4-10(11)15(20)21/h2-3,5,7,10-11H,4,6H2,1H3,(H,17,19)(H,20,21)/t10-,11+/m1/s1.
What are the key properties of (1R,6S)-4-chloro-6-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-4-chloro-6-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 354.75 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-4-chloro-6-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 7376061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).