cis-(1R,2S)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid

C15H18N2O5 — CID 675791

IUPACcis-(1R,2S)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O5/c1-9-12(7-4-8-13(9)17(21)22)16-14(18)10-5-2-3-6-11(10)15(19)20/h4,7-8,10-11H,2-3,5-6H2,1H3,(H,16,18)(H,19,20)/t10-,11+/m0/s1
InChIKeyFXXSORVGKIPXPK-WDEREUQCSA-N
MW306.32 g/mol
LogP2.73
Rot. Bonds4

About cis-(1R,2S)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 675791) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID675791
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Namecis-(1R,2S)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O5/c1-9-12(7-4-8-13(9)17(21)22)16-14(18)10-5-2-3-6-11(10)15(19)20/h4,7-8,10-11H,2-3,5-6H2,1H3,(H,16,18)(H,19,20)/t10-,11+/m0/s1
InChIKeyFXXSORVGKIPXPK-WDEREUQCSA-N
XLogP2.73
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.73
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

cis-(1S,2R)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6920123
2-methyl-N-(2-methyl-3-nitrophenyl)pyrrolidine-3-carboxamide
CID 79388584
(2R,5S)-5-[(2-methyl-3-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944510
(2R)-N-(2-methyl-3-nitrophenyl)piperidine-2-carboxamide
CID 104913038
2-cyclopentyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 9395610
3-cyclohexyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 890273
2,2-dimethyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 4927442
2-[(2-methyl-5-nitrophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103977998
2-acetamido-2-cyclopentyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 51272573
(2-methyl-3-nitrophenyl)urea
CID 22416531
trans-(1S,2S)-2-[(2,3-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6951012
2-cyclohexyl-2-(2-methyl-3-nitroanilino)acetic acid
CID 63077083

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 675791) is cis-(1R,2S)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid is Cc1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of cis-(1R,2S)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is FXXSORVGKIPXPK-WDEREUQCSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-9-12(7-4-8-13(9)17(21)22)16-14(18)10-5-2-3-6-11(10)15(19)20/h4,7-8,10-11H,2-3,5-6H2,1H3,(H,16,18)(H,19,20)/t10-,11+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 306.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 675791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).