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

C15H17N2O5- — CID 6920123

IUPACcis-(1S,2R)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate
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)/p-1/t10-,11+/m1/s1
InChIKeyFXXSORVGKIPXPK-MNOVXSKESA-M
MW305.31 g/mol
LogP1.40
Rot. Bonds4

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

cis-(1S,2R)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 6920123) has the molecular formula C15H17N2O5- and a molecular weight of 305.31 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID6920123
Molecular FormulaC15H17N2O5-
Molecular Weight305.31 g/mol
Exact Mass305.11
IUPAC Namecis-(1S,2R)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate
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)/p-1/t10-,11+/m1/s1
InChIKeyFXXSORVGKIPXPK-MNOVXSKESA-M
XLogP1.40
TPSA112.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
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

cis-(1R,2S)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 675791
trans-(1S,2S)-2-[(2,3-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6951012
(2R)-N-(2-methyl-3-nitrophenyl)piperidine-2-carboxamide
CID 104913038
2-methyl-N-(2-methyl-3-nitrophenyl)pyrrolidine-3-carboxamide
CID 79388584
2-cyclopentyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 9395610
(2R,5S)-5-[(2-methyl-3-nitrophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102944510
3-cyclohexyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 890273
N-(2-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxamide
CID 43708496
2,2-dimethyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 4927442
2-acetamido-2-cyclopentyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 51272573
(2-methyl-3-nitrophenyl)urea
CID 22416531
2-[[(1R,2S)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
CID 6940402

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-(1S,2R)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate (CID 6920123) is cis-(1S,2R)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1S,2R)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-(1S,2R)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate is Cc1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])cccc1[N+](=O)[O-].
What is the InChIKey of cis-(1S,2R)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is FXXSORVGKIPXPK-MNOVXSKESA-M. 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)/p-1/t10-,11+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate?
cis-(1S,2R)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 305.31 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(2-methyl-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 6920123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).