2-bromo-N-(2,4-dinitrophenyl)butanamide

C10H10BrN3O5 — CID 62855010

IUPAC2-bromo-N-(2,4-dinitrophenyl)butanamide
SMILESCCC(Br)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H10BrN3O5/c1-2-7(11)10(15)12-8-4-3-6(13(16)17)5-9(8)14(18)19/h3-5,7H,2H2,1H3,(H,12,15)
InChIKeyNDCXPQOFRYVLLD-UHFFFAOYSA-N
MW332.11 g/mol
LogP2.62
Rot. Bonds5

About 2-bromo-N-(2,4-dinitrophenyl)butanamide

2-bromo-N-(2,4-dinitrophenyl)butanamide (PubChem CID 62855010) has the molecular formula C10H10BrN3O5 and a molecular weight of 332.11 g/mol. Its IUPAC name is 2-bromo-N-(2,4-dinitrophenyl)butanamide.

Molecular Properties

Compound Name2-bromo-N-(2,4-dinitrophenyl)butanamide
PubChem CID62855010
Molecular FormulaC10H10BrN3O5
Molecular Weight332.11 g/mol
Exact Mass330.98
IUPAC Name2-bromo-N-(2,4-dinitrophenyl)butanamide
SMILESCCC(Br)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H10BrN3O5/c1-2-7(11)10(15)12-8-4-3-6(13(16)17)5-9(8)14(18)19/h3-5,7H,2H2,1H3,(H,12,15)
InChIKeyNDCXPQOFRYVLLD-UHFFFAOYSA-N
XLogP2.62
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.11
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromo-N-(2-hydroxy-4-nitrophenyl)butanamide
CID 52904928
2-bromo-N-(2-chloro-4-nitrophenyl)butanamide
CID 62856327
2-bromo-N-(2-hydroxy-5-nitrophenyl)butanamide
CID 56766376
3-chloro-N-(2,4-dinitrophenyl)-2-methylpropanamide
CID 62727735
(2,4-dinitrophenyl)carbamic acid
CID 154114547
1-(2,4-dinitrophenyl)-3-nitrourea
CID 12548690
(2S)-2-methyl-N-[4-[[(2R)-2-methylbutanoyl]amino]-3-nitrophenyl]butanamide
CID 7233020
2-bromo-N-(3-chloro-4-nitrophenyl)butanamide
CID 82864976
methyl 2-(2,4-dinitroanilino)-2-oxoacetate
CID 5251417
2-(2,4-dinitroanilino)-3-methylbutanamide
CID 103801571
(2S)-2-amino-N-(2-hydroxy-4-nitrophenyl)butanamide
CID 107744397
N-hexan-3-yl-2,4-dinitroaniline
CID 62045431

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,4-dinitrophenyl)butanamide?
The IUPAC name of 2-bromo-N-(2,4-dinitrophenyl)butanamide (CID 62855010) is 2-bromo-N-(2,4-dinitrophenyl)butanamide.
What is the SMILES notation for 2-bromo-N-(2,4-dinitrophenyl)butanamide?
The canonical SMILES for 2-bromo-N-(2,4-dinitrophenyl)butanamide is CCC(Br)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N-(2,4-dinitrophenyl)butanamide?
The InChIKey is NDCXPQOFRYVLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O5/c1-2-7(11)10(15)12-8-4-3-6(13(16)17)5-9(8)14(18)19/h3-5,7H,2H2,1H3,(H,12,15).
What are the key properties of 2-bromo-N-(2,4-dinitrophenyl)butanamide?
2-bromo-N-(2,4-dinitrophenyl)butanamide has a molecular weight of 332.11 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,4-dinitrophenyl)butanamide is sourced from PubChem (CID 62855010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).