N-(4-butylphenyl)-4-chloro-2-nitrobenzamide

C17H17ClN2O3 — CID 3118662

IUPACN-(4-butylphenyl)-4-chloro-2-nitrobenzamide
SMILESCCCCc1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17ClN2O3/c1-2-3-4-12-5-8-14(9-6-12)19-17(21)15-10-7-13(18)11-16(15)20(22)23/h5-11H,2-4H2,1H3,(H,19,21)
InChIKeyUCOJHSFEMNWERJ-UHFFFAOYSA-N
MW332.79 g/mol
LogP4.84
Rot. Bonds6

About N-(4-butylphenyl)-4-chloro-2-nitrobenzamide

N-(4-butylphenyl)-4-chloro-2-nitrobenzamide (PubChem CID 3118662) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is N-(4-butylphenyl)-4-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-4-chloro-2-nitrobenzamide
PubChem CID3118662
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC NameN-(4-butylphenyl)-4-chloro-2-nitrobenzamide
SMILESCCCCc1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17ClN2O3/c1-2-3-4-12-5-8-14(9-6-12)19-17(21)15-10-7-13(18)11-16(15)20(22)23/h5-11H,2-4H2,1H3,(H,19,21)
InChIKeyUCOJHSFEMNWERJ-UHFFFAOYSA-N
XLogP4.84
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.84
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-[4-[[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide
CID 4162132
2-amino-N-(4-butylphenyl)-5-chlorobenzamide
CID 43378411
N-(4-butylphenyl)-4-chloro-3-nitrobenzamide
CID 3453151
4-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-2-nitrobenzamide
CID 38327882
4-chloro-2-nitro-N-(4-propan-2-yloxyphenyl)benzamide
CID 19173715
N-(4-butylphenyl)-5-chloro-2-methoxybenzamide
CID 3544721
5-chloro-N-(4-hexylphenyl)-2-hydroxybenzamide
CID 11994494
4-chloro-N-(3-hydroxy-4-methylphenyl)-2-nitrobenzamide
CID 64793088
4-ethyl-N-(4-hydroxyphenyl)-2-nitrobenzamide
CID 141413648
4-chloro-2-nitro-N-(4-phenylmethoxyphenyl)benzamide
CID 1105902
ethyl (E)-3-[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]prop-2-enoate
CID 27054354
4-chloro-N-naphthalen-2-yl-2-nitrobenzamide
CID 896015

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-4-chloro-2-nitrobenzamide?
The IUPAC name of N-(4-butylphenyl)-4-chloro-2-nitrobenzamide (CID 3118662) is N-(4-butylphenyl)-4-chloro-2-nitrobenzamide.
What is the SMILES notation for N-(4-butylphenyl)-4-chloro-2-nitrobenzamide?
The canonical SMILES for N-(4-butylphenyl)-4-chloro-2-nitrobenzamide is CCCCc1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-butylphenyl)-4-chloro-2-nitrobenzamide?
The InChIKey is UCOJHSFEMNWERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-2-3-4-12-5-8-14(9-6-12)19-17(21)15-10-7-13(18)11-16(15)20(22)23/h5-11H,2-4H2,1H3,(H,19,21).
What are the key properties of N-(4-butylphenyl)-4-chloro-2-nitrobenzamide?
N-(4-butylphenyl)-4-chloro-2-nitrobenzamide has a molecular weight of 332.79 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-4-chloro-2-nitrobenzamide is sourced from PubChem (CID 3118662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).