N-butan-2-yl-4-chloro-2-nitrobenzamide

C11H13ClN2O3 — CID 4080070

IUPACN-butan-2-yl-4-chloro-2-nitrobenzamide
SMILESCCC(C)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O3/c1-3-7(2)13-11(15)9-5-4-8(12)6-10(9)14(16)17/h4-7H,3H2,1-2H3,(H,13,15)
InChIKeyPURDXQUHXIXJQD-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.78
Rot. Bonds4

About N-butan-2-yl-4-chloro-2-nitrobenzamide

N-butan-2-yl-4-chloro-2-nitrobenzamide (PubChem CID 4080070) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is N-butan-2-yl-4-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-chloro-2-nitrobenzamide
PubChem CID4080070
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC NameN-butan-2-yl-4-chloro-2-nitrobenzamide
SMILESCCC(C)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O3/c1-3-7(2)13-11(15)9-5-4-8(12)6-10(9)14(16)17/h4-7H,3H2,1-2H3,(H,13,15)
InChIKeyPURDXQUHXIXJQD-UHFFFAOYSA-N
XLogP2.78
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.78
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-2-nitro-N-propan-2-ylbenzamide
CID 789174
N-(1-bromobutan-2-yl)-4-chloro-2-nitrobenzamide
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4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 1122066
4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-nitrobenzamide
CID 9441513
2-[(4-chloro-2-nitrobenzoyl)amino]butanedioic acid
CID 78910208
4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996640
5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 115636168
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81479371
5-amino-N-butan-2-yl-4-fluoro-2-nitrobenzamide
CID 55043102
4-chloro-N-[2-(diethylamino)-3-methylbutyl]-2-nitrobenzamide
CID 43074952
N-[(1R)-1-(2-bromophenyl)ethyl]-4-chloro-2-nitrobenzamide
CID 9220064

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-chloro-2-nitrobenzamide?
The IUPAC name of N-butan-2-yl-4-chloro-2-nitrobenzamide (CID 4080070) is N-butan-2-yl-4-chloro-2-nitrobenzamide.
What is the SMILES notation for N-butan-2-yl-4-chloro-2-nitrobenzamide?
The canonical SMILES for N-butan-2-yl-4-chloro-2-nitrobenzamide is CCC(C)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-butan-2-yl-4-chloro-2-nitrobenzamide?
The InChIKey is PURDXQUHXIXJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-3-7(2)13-11(15)9-5-4-8(12)6-10(9)14(16)17/h4-7H,3H2,1-2H3,(H,13,15).
What are the key properties of N-butan-2-yl-4-chloro-2-nitrobenzamide?
N-butan-2-yl-4-chloro-2-nitrobenzamide has a molecular weight of 256.69 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-chloro-2-nitrobenzamide is sourced from PubChem (CID 4080070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).