N-(4-butyl-2-nitrophenyl)-2-chloropropanamide

C13H17ClN2O3 — CID 11580076

IUPACN-(4-butyl-2-nitrophenyl)-2-chloropropanamide
SMILESCCCCc1ccc(NC(=O)C(C)Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17ClN2O3/c1-3-4-5-10-6-7-11(12(8-10)16(18)19)15-13(17)9(2)14/h6-9H,3-5H2,1-2H3,(H,15,17)
InChIKeyFBODUVXEZZOPKD-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.50
Rot. Bonds6

About N-(4-butyl-2-nitrophenyl)-2-chloropropanamide

N-(4-butyl-2-nitrophenyl)-2-chloropropanamide (PubChem CID 11580076) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is N-(4-butyl-2-nitrophenyl)-2-chloropropanamide.

Molecular Properties

Compound NameN-(4-butyl-2-nitrophenyl)-2-chloropropanamide
PubChem CID11580076
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC NameN-(4-butyl-2-nitrophenyl)-2-chloropropanamide
SMILESCCCCc1ccc(NC(=O)C(C)Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17ClN2O3/c1-3-4-5-10-6-7-11(12(8-10)16(18)19)15-13(17)9(2)14/h6-9H,3-5H2,1-2H3,(H,15,17)
InChIKeyFBODUVXEZZOPKD-UHFFFAOYSA-N
XLogP3.50
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.50
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

(2S)-2-methyl-N-[4-[[(2R)-2-methylbutanoyl]amino]-3-nitrophenyl]butanamide
CID 7233020
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CID 169370021
(2S)-2-amino-N-(4-fluoro-2-nitrophenyl)hexanamide
CID 107143998
2,4-dibutyl-1-nitrobenzene
CID 11207075
3-chloro-N-(2,4-dinitrophenyl)-2-methylpropanamide
CID 62727735
methyl 3-(4-acetamido-3-nitrophenyl)propanoate
CID 69217638
2-nitro-4-octadecylphenol
CID 19847264
N-(4-hydroxy-2-nitrophenyl)-2-methylpropanamide
CID 64592033
4-butyl-1-(4-butylphenyl)-2-nitrobenzene
CID 126671898
N-(4-bromo-2-nitrophenyl)-3-chloro-2-methylpropanamide
CID 55110433
1-azido-4-butyl-2-nitrobenzene
CID 150606918
3-(ethylamino)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
CID 62853982

Frequently Asked Questions

What is the IUPAC name of N-(4-butyl-2-nitrophenyl)-2-chloropropanamide?
The IUPAC name of N-(4-butyl-2-nitrophenyl)-2-chloropropanamide (CID 11580076) is N-(4-butyl-2-nitrophenyl)-2-chloropropanamide.
What is the SMILES notation for N-(4-butyl-2-nitrophenyl)-2-chloropropanamide?
The canonical SMILES for N-(4-butyl-2-nitrophenyl)-2-chloropropanamide is CCCCc1ccc(NC(=O)C(C)Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-butyl-2-nitrophenyl)-2-chloropropanamide?
The InChIKey is FBODUVXEZZOPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-4-5-10-6-7-11(12(8-10)16(18)19)15-13(17)9(2)14/h6-9H,3-5H2,1-2H3,(H,15,17).
What are the key properties of N-(4-butyl-2-nitrophenyl)-2-chloropropanamide?
N-(4-butyl-2-nitrophenyl)-2-chloropropanamide has a molecular weight of 284.74 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butyl-2-nitrophenyl)-2-chloropropanamide is sourced from PubChem (CID 11580076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).