4-chloro-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide

C14H17ClN2O4 — CID 106120935

IUPAC4-chloro-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide
SMILESO=C(NCC1CCCC(O)C1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17ClN2O4/c15-12-5-4-10(7-13(12)17(20)21)14(19)16-8-9-2-1-3-11(18)6-9/h4-5,7,9,11,18H,1-3,6,8H2,(H,16,19)
InChIKeyBHMZYFZORSWRCW-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.53
Rot. Bonds4

About 4-chloro-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide

4-chloro-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide (PubChem CID 106120935) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 4-chloro-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide
PubChem CID106120935
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name4-chloro-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide
SMILESO=C(NCC1CCCC(O)C1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17ClN2O4/c15-12-5-4-10(7-13(12)17(20)21)14(19)16-8-9-2-1-3-11(18)6-9/h4-5,7,9,11,18H,1-3,6,8H2,(H,16,19)
InChIKeyBHMZYFZORSWRCW-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
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-(cyclopropylamino)-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 111460227
4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide
CID 61409750
N-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide
CID 103691205
3,4-dihydroxy-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 103957239
4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitrobenzamide
CID 81042706
N-[(3-hydroxycyclohexyl)methyl]naphthalene-2-carboxamide
CID 103690977
4-chloro-N-cyclobutyl-3-nitrobenzamide
CID 62415356
N-(cyclobutylmethyl)-4-hydrazinyl-3-nitrobenzamide
CID 62242655
4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide
CID 103703416
4-tert-butyl-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 103691136
5-bromo-2-chloro-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 103690984
N-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide
CID 66004258

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide (CID 106120935) is 4-chloro-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide is O=C(NCC1CCCC(O)C1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide?
The InChIKey is BHMZYFZORSWRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c15-12-5-4-10(7-13(12)17(20)21)14(19)16-8-9-2-1-3-11(18)6-9/h4-5,7,9,11,18H,1-3,6,8H2,(H,16,19).
What are the key properties of 4-chloro-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide?
4-chloro-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide has a molecular weight of 312.75 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 106120935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).