N-(2-chloro-3-ethylpentyl)-5-methyl-2-nitrobenzamide

C15H21ClN2O3 — CID 106287129

IUPACN-(2-chloro-3-ethylpentyl)-5-methyl-2-nitrobenzamide
SMILESCCC(CC)C(Cl)CNC(=O)c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21ClN2O3/c1-4-11(5-2)13(16)9-17-15(19)12-8-10(3)6-7-14(12)18(20)21/h6-8,11,13H,4-5,9H2,1-3H3,(H,17,19)
InChIKeyKCHNXIWRBRRUGY-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.68
Rot. Bonds7

About N-(2-chloro-3-ethylpentyl)-5-methyl-2-nitrobenzamide

N-(2-chloro-3-ethylpentyl)-5-methyl-2-nitrobenzamide (PubChem CID 106287129) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is N-(2-chloro-3-ethylpentyl)-5-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-chloro-3-ethylpentyl)-5-methyl-2-nitrobenzamide
PubChem CID106287129
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC NameN-(2-chloro-3-ethylpentyl)-5-methyl-2-nitrobenzamide
SMILESCCC(CC)C(Cl)CNC(=O)c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21ClN2O3/c1-4-11(5-2)13(16)9-17-15(19)12-8-10(3)6-7-14(12)18(20)21/h6-8,11,13H,4-5,9H2,1-3H3,(H,17,19)
InChIKeyKCHNXIWRBRRUGY-UHFFFAOYSA-N
XLogP3.68
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-N-(2-methylbutyl)-2-nitrobenzamide
CID 117062719
N-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide
CID 103725717
N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide
CID 65461021
N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide
CID 103769701
3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid
CID 65461208
5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide
CID 102741753
N-[(2R)-1-hydroxypropan-2-yl]-5-methyl-2-nitrobenzamide
CID 79027526
4-chloro-N-(2-chloro-3-ethylpentyl)-2-methylbenzamide
CID 106287678
N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide
CID 103861556
5-methyl-2-nitro-N-(piperidin-4-ylmethyl)benzamide
CID 65461649
N-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide
CID 65463249
N-[2-(2-methoxyethylamino)ethyl]-5-methyl-2-nitrobenzamide
CID 82993906

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-ethylpentyl)-5-methyl-2-nitrobenzamide?
The IUPAC name of N-(2-chloro-3-ethylpentyl)-5-methyl-2-nitrobenzamide (CID 106287129) is N-(2-chloro-3-ethylpentyl)-5-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(2-chloro-3-ethylpentyl)-5-methyl-2-nitrobenzamide?
The canonical SMILES for N-(2-chloro-3-ethylpentyl)-5-methyl-2-nitrobenzamide is CCC(CC)C(Cl)CNC(=O)c1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-chloro-3-ethylpentyl)-5-methyl-2-nitrobenzamide?
The InChIKey is KCHNXIWRBRRUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-4-11(5-2)13(16)9-17-15(19)12-8-10(3)6-7-14(12)18(20)21/h6-8,11,13H,4-5,9H2,1-3H3,(H,17,19).
What are the key properties of N-(2-chloro-3-ethylpentyl)-5-methyl-2-nitrobenzamide?
N-(2-chloro-3-ethylpentyl)-5-methyl-2-nitrobenzamide has a molecular weight of 312.80 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-ethylpentyl)-5-methyl-2-nitrobenzamide is sourced from PubChem (CID 106287129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).