N-butyl-2-chloro-N-ethyl-4-nitrobenzamide

C13H17ClN2O3 — CID 2290302

IUPACN-butyl-2-chloro-N-ethyl-4-nitrobenzamide
SMILESCCCCN(CC)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-3-5-8-15(4-2)13(17)11-7-6-10(16(18)19)9-12(11)14/h6-7,9H,3-5,8H2,1-2H3
InChIKeyFVVCWLJHUIEDCU-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.51
Rot. Bonds6

About N-butyl-2-chloro-N-ethyl-4-nitrobenzamide

N-butyl-2-chloro-N-ethyl-4-nitrobenzamide (PubChem CID 2290302) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is N-butyl-2-chloro-N-ethyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-butyl-2-chloro-N-ethyl-4-nitrobenzamide
PubChem CID2290302
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC NameN-butyl-2-chloro-N-ethyl-4-nitrobenzamide
SMILESCCCCN(CC)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-3-5-8-15(4-2)13(17)11-7-6-10(16(18)19)9-12(11)14/h6-7,9H,3-5,8H2,1-2H3
InChIKeyFVVCWLJHUIEDCU-UHFFFAOYSA-N
XLogP3.51
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.51
H-Bond Donors ≤ 50
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

2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207
2-amino-N-butyl-N-ethyl-5-nitrobenzamide
CID 62072954
2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide
CID 79480486
2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide
CID 60653170
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-propylbenzamide
CID 3992145
2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid
CID 63651342
N-butyl-2-chloro-N-ethylbenzamide
CID 2164666
2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide
CID 796594
2-chloro-N-hexyl-4-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
CID 42769043
2-chloro-N-hexyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-nitrobenzamide
CID 4126821
N-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide
CID 55187034
2-chloro-N-(cyanomethyl)-N-(2-ethoxyethyl)-4-nitrobenzamide
CID 520010

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-chloro-N-ethyl-4-nitrobenzamide?
The IUPAC name of N-butyl-2-chloro-N-ethyl-4-nitrobenzamide (CID 2290302) is N-butyl-2-chloro-N-ethyl-4-nitrobenzamide.
What is the SMILES notation for N-butyl-2-chloro-N-ethyl-4-nitrobenzamide?
The canonical SMILES for N-butyl-2-chloro-N-ethyl-4-nitrobenzamide is CCCCN(CC)C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-butyl-2-chloro-N-ethyl-4-nitrobenzamide?
The InChIKey is FVVCWLJHUIEDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-5-8-15(4-2)13(17)11-7-6-10(16(18)19)9-12(11)14/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of N-butyl-2-chloro-N-ethyl-4-nitrobenzamide?
N-butyl-2-chloro-N-ethyl-4-nitrobenzamide has a molecular weight of 284.74 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-chloro-N-ethyl-4-nitrobenzamide is sourced from PubChem (CID 2290302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).