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

C15H19ClN2O3 — CID 61409750

IUPAC4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide
SMILESCC1CCC(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H19ClN2O3/c1-10-2-4-11(5-3-10)9-17-15(19)12-6-7-13(16)14(8-12)18(20)21/h6-8,10-11H,2-5,9H2,1H3,(H,17,19)
InChIKeyCGPULOYUGHWEQI-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.80
Rot. Bonds4

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

4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide (PubChem CID 61409750) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide
PubChem CID61409750
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide
SMILESCC1CCC(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H19ClN2O3/c1-10-2-4-11(5-3-10)9-17-15(19)12-6-7-13(16)14(8-12)18(20)21/h6-8,10-11H,2-5,9H2,1H3,(H,17,19)
InChIKeyCGPULOYUGHWEQI-UHFFFAOYSA-N
XLogP3.80
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 106120935
N-(cyclopropylmethyl)-4-(methylamino)-3-nitrobenzamide
CID 33451394
N-(cyclopropylmethyl)-4-fluoro-3-nitrobenzamide
CID 43244057
N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 78971596
4-chloro-3-nitro-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895983
4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitrobenzamide
CID 81042706
3-amino-4-chloro-N-(cyclopropylmethyl)benzamide
CID 16795062
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
N-(cyclopropylmethyl)-3-hydrazinyl-4-nitrobenzamide
CID 62682327
4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 60668587
4-chloro-N-[(2S)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide
CID 35935432
4-chloro-3-nitrobenzohydrazide
CID 3704353

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide (CID 61409750) is 4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide is CC1CCC(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide?
The InChIKey is CGPULOYUGHWEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-10-2-4-11(5-3-10)9-17-15(19)12-6-7-13(16)14(8-12)18(20)21/h6-8,10-11H,2-5,9H2,1H3,(H,17,19).
What are the key properties of 4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide?
4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide has a molecular weight of 310.78 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 61409750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).