3-[(2-hydroxycyclohexyl)methylcarbamoyl]-5-nitrobenzoic acid

C15H18N2O6 — CID 119185975

IUPAC3-[(2-hydroxycyclohexyl)methylcarbamoyl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc(C(=O)NCC2CCCCC2O)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O6/c18-13-4-2-1-3-9(13)8-16-14(19)10-5-11(15(20)21)7-12(6-10)17(22)23/h5-7,9,13,18H,1-4,8H2,(H,16,19)(H,20,21)
InChIKeyASWFGMGVPJVNAI-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.57
Rot. Bonds5

About 3-[(2-hydroxycyclohexyl)methylcarbamoyl]-5-nitrobenzoic acid

3-[(2-hydroxycyclohexyl)methylcarbamoyl]-5-nitrobenzoic acid (PubChem CID 119185975) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is 3-[(2-hydroxycyclohexyl)methylcarbamoyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(2-hydroxycyclohexyl)methylcarbamoyl]-5-nitrobenzoic acid
PubChem CID119185975
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name3-[(2-hydroxycyclohexyl)methylcarbamoyl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc(C(=O)NCC2CCCCC2O)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O6/c18-13-4-2-1-3-9(13)8-16-14(19)10-5-11(15(20)21)7-12(6-10)17(22)23/h5-7,9,13,18H,1-4,8H2,(H,16,19)(H,20,21)
InChIKeyASWFGMGVPJVNAI-UHFFFAOYSA-N
XLogP1.57
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.57
H-Bond Donors ≤ 53
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

3-nitro-5-(thian-4-ylmethylcarbamoyl)benzoic acid
CID 119182868
3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]-5-nitrobenzoic acid
CID 120701750
3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594
N-[(2-hydroxycyclohexyl)methyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide
CID 64929275
3-[(2-methyloxan-4-yl)methylcarbamoyl]-5-nitrobenzoic acid
CID 120552520
3,4,5-trifluoro-N-[(2-hydroxycyclohexyl)methyl]benzamide
CID 64910898
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid
CID 22749357
3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid
CID 22754121
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305
2-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 103828663
N-[(2-bromocyclopentyl)methyl]-3-nitrobenzamide
CID 114313737
3-nitro-5-[(2-oxopiperidin-3-yl)carbamoyl]benzoic acid
CID 119182885

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxycyclohexyl)methylcarbamoyl]-5-nitrobenzoic acid?
The IUPAC name of 3-[(2-hydroxycyclohexyl)methylcarbamoyl]-5-nitrobenzoic acid (CID 119185975) is 3-[(2-hydroxycyclohexyl)methylcarbamoyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[(2-hydroxycyclohexyl)methylcarbamoyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-[(2-hydroxycyclohexyl)methylcarbamoyl]-5-nitrobenzoic acid is O=C(O)c1cc(C(=O)NCC2CCCCC2O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(2-hydroxycyclohexyl)methylcarbamoyl]-5-nitrobenzoic acid?
The InChIKey is ASWFGMGVPJVNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c18-13-4-2-1-3-9(13)8-16-14(19)10-5-11(15(20)21)7-12(6-10)17(22)23/h5-7,9,13,18H,1-4,8H2,(H,16,19)(H,20,21).
What are the key properties of 3-[(2-hydroxycyclohexyl)methylcarbamoyl]-5-nitrobenzoic acid?
3-[(2-hydroxycyclohexyl)methylcarbamoyl]-5-nitrobenzoic acid has a molecular weight of 322.32 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxycyclohexyl)methylcarbamoyl]-5-nitrobenzoic acid is sourced from PubChem (CID 119185975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).