(1S,6S)-4-methyl-6-[(4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

C15H15N2O5- — CID 7349040

IUPAC(1S,6S)-4-methyl-6-[(4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC1=CC[C@H](C(=O)[O-])[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H16N2O5/c1-9-2-7-12(15(19)20)13(8-9)14(18)16-10-3-5-11(6-4-10)17(21)22/h2-6,12-13H,7-8H2,1H3,(H,16,18)(H,19,20)/p-1/t12-,13-/m0/s1
InChIKeyJPZYMRHSACSPHH-STQMWFEESA-M
MW303.29 g/mol
LogP1.26
Rot. Bonds4

About (1S,6S)-4-methyl-6-[(4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

(1S,6S)-4-methyl-6-[(4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 7349040) has the molecular formula C15H15N2O5- and a molecular weight of 303.29 g/mol. Its IUPAC name is (1S,6S)-4-methyl-6-[(4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6S)-4-methyl-6-[(4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID7349040
Molecular FormulaC15H15N2O5-
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Name(1S,6S)-4-methyl-6-[(4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC1=CC[C@H](C(=O)[O-])[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H16N2O5/c1-9-2-7-12(15(19)20)13(8-9)14(18)16-10-3-5-11(6-4-10)17(21)22/h2-6,12-13H,7-8H2,1H3,(H,16,18)(H,19,20)/p-1/t12-,13-/m0/s1
InChIKeyJPZYMRHSACSPHH-STQMWFEESA-M
XLogP1.26
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,6S)-6-[(4-acetamidophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylate
CID 7064423
4-methyl-6-(4-nitrophenyl)-N-phenylcyclohex-3-ene-1-carboxamide
CID 3514195
(1S,6S)-4-chloro-6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058212
6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 13388368
(1S,6S)-3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7310023
3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744774
3,4-dimethyl-6-[(4-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744743
(1S,6R)-4-chloro-6-[(2-methoxy-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7428479
(1S,6R)-6-[(4-iodophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7214574
N-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 13416955
1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide
CID 90511424
(1S,6S)-6-[(4-carbamoylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7452806

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-4-methyl-6-[(4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6S)-4-methyl-6-[(4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 7349040) is (1S,6S)-4-methyl-6-[(4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6S)-4-methyl-6-[(4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6S)-4-methyl-6-[(4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is CC1=CC[C@H](C(=O)[O-])[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (1S,6S)-4-methyl-6-[(4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is JPZYMRHSACSPHH-STQMWFEESA-M. The full InChI is InChI=1S/C15H16N2O5/c1-9-2-7-12(15(19)20)13(8-9)14(18)16-10-3-5-11(6-4-10)17(21)22/h2-6,12-13H,7-8H2,1H3,(H,16,18)(H,19,20)/p-1/t12-,13-/m0/s1.
What are the key properties of (1S,6S)-4-methyl-6-[(4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
(1S,6S)-4-methyl-6-[(4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 303.29 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-4-methyl-6-[(4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7349040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).