trans-(1R,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid

C14H15ClN2O5 — CID 6545205

IUPACtrans-(1R,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15ClN2O5/c15-11-6-5-8(7-12(11)17(21)22)16-13(18)9-3-1-2-4-10(9)14(19)20/h5-7,9-10H,1-4H2,(H,16,18)(H,19,20)/t9-,10-/m1/s1
InChIKeyISBNBDQQGNIDRK-NXEZZACHSA-N
MW326.74 g/mol
LogP3.08
Rot. Bonds4

About trans-(1R,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 6545205) has the molecular formula C14H15ClN2O5 and a molecular weight of 326.74 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID6545205
Molecular FormulaC14H15ClN2O5
Molecular Weight326.74 g/mol
Exact Mass326.07
IUPAC Nametrans-(1R,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15ClN2O5/c15-11-6-5-8(7-12(11)17(21)22)16-13(18)9-3-1-2-4-10(9)14(19)20/h5-7,9-10H,1-4H2,(H,16,18)(H,19,20)/t9-,10-/m1/s1
InChIKeyISBNBDQQGNIDRK-NXEZZACHSA-N
XLogP3.08
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 53.08
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-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 23013496
trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 763889
trans-(1S,2S)-N-(4-chloro-3-nitrophenyl)-2-phenylcyclopropane-1-carboxamide
CID 903153
2-[(4-chloro-3-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43402776
N-(4-chloro-3-nitrophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108799761
2-[(3-chloro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2856466
2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43402252
cis-(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114093284
trans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 888025
trans-(1R,2R)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28976936
cis-(1R,2S)-2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28976930
2-[[4-(4-nitrophenyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 66738360

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 6545205) is trans-(1R,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of trans-(1R,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ISBNBDQQGNIDRK-NXEZZACHSA-N. The full InChI is InChI=1S/C14H15ClN2O5/c15-11-6-5-8(7-12(11)17(21)22)16-13(18)9-3-1-2-4-10(9)14(19)20/h5-7,9-10H,1-4H2,(H,16,18)(H,19,20)/t9-,10-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 326.74 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 6545205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).