4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide

C14H17ClN2O4 — CID 64868492

IUPAC4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide
SMILESO=C(NCC1(O)CCCCC1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O4/c15-10-4-5-11(12(8-10)17(20)21)13(18)16-9-14(19)6-2-1-3-7-14/h4-5,8,19H,1-3,6-7,9H2,(H,16,18)
InChIKeyMMOXMTBKIUXJDQ-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.67
Rot. Bonds4

About 4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide

4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide (PubChem CID 64868492) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide
PubChem CID64868492
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide
SMILESO=C(NCC1(O)CCCCC1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O4/c15-10-4-5-11(12(8-10)17(20)21)13(18)16-9-14(19)6-2-1-3-7-14/h4-5,8,19H,1-3,6-7,9H2,(H,16,18)
InChIKeyMMOXMTBKIUXJDQ-UHFFFAOYSA-N
XLogP2.67
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.67
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

4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-nitrobenzamide
CID 114758174
4-chloro-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-2-nitrobenzamide
CID 60555753
4-chloro-N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-nitrobenzamide
CID 18150649
N-[(1-aminocyclohexyl)methyl]-5-chloro-2-nitrobenzamide
CID 119404114
5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide
CID 103753259
2-bromo-5-chloro-N-[(1-hydroxycyclohexyl)methyl]benzamide
CID 103712029
4-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzamide;hydrochloride
CID 120887351
5-chloro-2-hydroxy-N-[(1-hydroxycyclopentyl)methyl]benzamide
CID 65113939
3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide
CID 115870258
4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide
CID 119619506
4-chloro-2-nitro-N-(3-piperidin-1-ylpropyl)benzamide
CID 43020133
5-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-nitrobenzamide
CID 103804720

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide (CID 64868492) is 4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide is O=C(NCC1(O)CCCCC1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide?
The InChIKey is MMOXMTBKIUXJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c15-10-4-5-11(12(8-10)17(20)21)13(18)16-9-14(19)6-2-1-3-7-14/h4-5,8,19H,1-3,6-7,9H2,(H,16,18).
What are the key properties of 4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide?
4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide has a molecular weight of 312.75 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 64868492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).