N-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide

C14H18N2O4 — CID 103691205

IUPACN-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide
SMILESO=C(NCC1CCCC(O)C1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c17-11-5-3-4-10(8-11)9-15-14(18)12-6-1-2-7-13(12)16(19)20/h1-2,6-7,10-11,17H,3-5,8-9H2,(H,15,18)
InChIKeyAIWNNEDDHVHKTI-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.88
Rot. Bonds4

About N-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide

N-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide (PubChem CID 103691205) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide
PubChem CID103691205
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC NameN-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide
SMILESO=C(NCC1CCCC(O)C1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c17-11-5-3-4-10(8-11)9-15-14(18)12-6-1-2-7-13(12)16(19)20/h1-2,6-7,10-11,17H,3-5,8-9H2,(H,15,18)
InChIKeyAIWNNEDDHVHKTI-UHFFFAOYSA-N
XLogP1.88
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.88
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'}

Analyze N-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-hydroxycyclopentyl)methyl]-2-nitrobenzamide
CID 103280198
2-amino-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 103950315
(E)-N-[(3-hydroxycyclohexyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 111460122
2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide
CID 112576276
4-chloro-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 106120935
N-[(3-hydroxycyclopentyl)methyl]-3-methyl-2-nitrobenzamide
CID 103280585
N-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide
CID 114312172
4-(cyclopropylamino)-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 111460227
2-chloro-N-[(3-hydroxycyclohexyl)methyl]pyridine-3-carboxamide
CID 103691065
3-chloro-N-[(3-hydroxycyclopentyl)methyl]-2-nitrobenzamide
CID 103280755
2-ethylsulfinyl-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 111459737
N-[(3-bromocyclohexyl)methyl]-4-chloro-2-nitrobenzamide
CID 106132707

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide?
The IUPAC name of N-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide (CID 103691205) is N-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide.
What is the SMILES notation for N-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide?
The canonical SMILES for N-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide is O=C(NCC1CCCC(O)C1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide?
The InChIKey is AIWNNEDDHVHKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-11-5-3-4-10(8-11)9-15-14(18)12-6-1-2-7-13(12)16(19)20/h1-2,6-7,10-11,17H,3-5,8-9H2,(H,15,18).
What are the key properties of N-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide?
N-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide has a molecular weight of 278.31 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 103691205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).