(1S,6R)-4-chloro-6-[(2-methoxy-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

C15H14ClN2O6- — CID 7428479

IUPAC(1S,6R)-4-chloro-6-[(2-methoxy-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CC(Cl)=CC[C@@H]1C(=O)[O-]
InChIInChI=1S/C15H15ClN2O6/c1-24-13-5-3-9(18(22)23)7-12(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)/p-1/t10-,11+/m0/s1
InChIKeyDHZWDJJUPAFQHR-WDEREUQCSA-M
MW353.74 g/mol
LogP1.44
Rot. Bonds5

About (1S,6R)-4-chloro-6-[(2-methoxy-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

(1S,6R)-4-chloro-6-[(2-methoxy-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 7428479) has the molecular formula C15H14ClN2O6- and a molecular weight of 353.74 g/mol. Its IUPAC name is (1S,6R)-4-chloro-6-[(2-methoxy-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6R)-4-chloro-6-[(2-methoxy-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID7428479
Molecular FormulaC15H14ClN2O6-
Molecular Weight353.74 g/mol
Exact Mass353.05
IUPAC Name(1S,6R)-4-chloro-6-[(2-methoxy-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CC(Cl)=CC[C@@H]1C(=O)[O-]
InChIInChI=1S/C15H15ClN2O6/c1-24-13-5-3-9(18(22)23)7-12(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)/p-1/t10-,11+/m0/s1
InChIKeyDHZWDJJUPAFQHR-WDEREUQCSA-M
XLogP1.44
TPSA121.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.74
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(1R,6S)-4-chloro-6-[(2-methoxy-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7376061
N-(2-methoxy-5-nitrophenyl)cyclohexanecarboxamide
CID 798555
N-(2-methoxy-5-nitrophenyl)-4-methylpyrrolidine-3-carboxamide
CID 63714092
2-amino-N-(2-methoxy-5-nitrophenyl)cyclohexane-1-carboxamide
CID 64822909
(1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389197
6-[(5-chloro-2-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744696
(1S,6R)-4-chloro-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7428500
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
(1R,2S,3R,4S)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869900
1-cyclopropyl-N-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 71944436
(2-chloro-4-nitrophenyl) N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 4121365
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 108875488

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-4-chloro-6-[(2-methoxy-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6R)-4-chloro-6-[(2-methoxy-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 7428479) is (1S,6R)-4-chloro-6-[(2-methoxy-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6R)-4-chloro-6-[(2-methoxy-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6R)-4-chloro-6-[(2-methoxy-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CC(Cl)=CC[C@@H]1C(=O)[O-].
What is the InChIKey of (1S,6R)-4-chloro-6-[(2-methoxy-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is DHZWDJJUPAFQHR-WDEREUQCSA-M. The full InChI is InChI=1S/C15H15ClN2O6/c1-24-13-5-3-9(18(22)23)7-12(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)/p-1/t10-,11+/m0/s1.
What are the key properties of (1S,6R)-4-chloro-6-[(2-methoxy-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
(1S,6R)-4-chloro-6-[(2-methoxy-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 353.74 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-4-chloro-6-[(2-methoxy-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7428479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).