6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H16N2O5 — CID 45331123

IUPAC6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C15H16N2O5/c1-9-8-10(17(21)22)6-7-13(9)16-14(18)11-4-2-3-5-12(11)15(19)20/h2-3,6-8,11-12H,4-5H2,1H3,(H,16,18)(H,19,20)
InChIKeyKKWZGIONDFTXFW-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.51
Rot. Bonds4

About 6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 45331123) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID45331123
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C15H16N2O5/c1-9-8-10(17(21)22)6-7-13(9)16-14(18)11-4-2-3-5-12(11)15(19)20/h2-3,6-8,11-12H,4-5H2,1H3,(H,16,18)(H,19,20)
InChIKeyKKWZGIONDFTXFW-UHFFFAOYSA-N
XLogP2.51
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

cis-(1S,2R)-2-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93366490
(1R,6R)-6-[(2-chloro-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 897870
N-(2-methyl-4-nitrophenyl)cyclopropanecarboxamide
CID 2792229
(1S,6S)-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 776384
2-amino-N-(2-methyl-4-nitrophenyl)cyclopentane-1-carboxamide
CID 64824134
4-amino-N-(2-methyl-4-nitrophenyl)oxolane-3-carboxamide
CID 66240231
2-[(2-methyl-5-nitrophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103977998
(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 690367
1-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096808
N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 43699406
6-[[4-(2-methoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 47062070
(1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40872987

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 45331123) is 6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is KKWZGIONDFTXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-9-8-10(17(21)22)6-7-13(9)16-14(18)11-4-2-3-5-12(11)15(19)20/h2-3,6-8,11-12H,4-5H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 304.30 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 45331123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).