3-(2-acetyl-N-methyl-4-nitroanilino)butanenitrile

C13H15N3O3 — CID 63223112

IUPAC3-(2-acetyl-N-methyl-4-nitroanilino)butanenitrile
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1N(C)C(C)CC#N
InChIInChI=1S/C13H15N3O3/c1-9(6-7-14)15(3)13-5-4-11(16(18)19)8-12(13)10(2)17/h4-5,8-9H,6H2,1-3H3
InChIKeyXNZCXHPHJMJWAO-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.54
Rot. Bonds5

About 3-(2-acetyl-N-methyl-4-nitroanilino)butanenitrile

3-(2-acetyl-N-methyl-4-nitroanilino)butanenitrile (PubChem CID 63223112) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-(2-acetyl-N-methyl-4-nitroanilino)butanenitrile.

Molecular Properties

Compound Name3-(2-acetyl-N-methyl-4-nitroanilino)butanenitrile
PubChem CID63223112
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-(2-acetyl-N-methyl-4-nitroanilino)butanenitrile
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1N(C)C(C)CC#N
InChIInChI=1S/C13H15N3O3/c1-9(6-7-14)15(3)13-5-4-11(16(18)19)8-12(13)10(2)17/h4-5,8-9H,6H2,1-3H3
InChIKeyXNZCXHPHJMJWAO-UHFFFAOYSA-N
XLogP2.54
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile
CID 63228350
1-[2-[3,3-dimethylbutan-2-yl(methyl)amino]-5-nitrophenyl]ethanone
CID 62871392
3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile
CID 63223254
3-(4-acetyl-2-fluoro-N-methylanilino)butanenitrile
CID 63223019
3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile
CID 65341860
1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone
CID 55129442
1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea
CID 55174543
3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile
CID 63228305
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
2-(2-acetyl-4-nitrophenoxy)propanenitrile
CID 116541633
1-[2-[butyl(cyclopropyl)amino]-5-nitrophenyl]ethanone
CID 62872294
3-[(2-fluoro-4-nitrophenyl)methyl-methylamino]butanenitrile
CID 71919692

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyl-N-methyl-4-nitroanilino)butanenitrile?
The IUPAC name of 3-(2-acetyl-N-methyl-4-nitroanilino)butanenitrile (CID 63223112) is 3-(2-acetyl-N-methyl-4-nitroanilino)butanenitrile.
What is the SMILES notation for 3-(2-acetyl-N-methyl-4-nitroanilino)butanenitrile?
The canonical SMILES for 3-(2-acetyl-N-methyl-4-nitroanilino)butanenitrile is CC(=O)c1cc([N+](=O)[O-])ccc1N(C)C(C)CC#N.
What is the InChIKey of 3-(2-acetyl-N-methyl-4-nitroanilino)butanenitrile?
The InChIKey is XNZCXHPHJMJWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9(6-7-14)15(3)13-5-4-11(16(18)19)8-12(13)10(2)17/h4-5,8-9H,6H2,1-3H3.
What are the key properties of 3-(2-acetyl-N-methyl-4-nitroanilino)butanenitrile?
3-(2-acetyl-N-methyl-4-nitroanilino)butanenitrile has a molecular weight of 261.28 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyl-N-methyl-4-nitroanilino)butanenitrile is sourced from PubChem (CID 63223112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).