3-(4-acetyl-3-nitro-N-propan-2-ylanilino)propanenitrile

C14H17N3O3 — CID 104529614

IUPAC3-(4-acetyl-3-nitro-N-propan-2-ylanilino)propanenitrile
SMILESCC(=O)c1ccc(N(CCC#N)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c1-10(2)16(8-4-7-15)12-5-6-13(11(3)18)14(9-12)17(19)20/h5-6,9-10H,4,8H2,1-3H3
InChIKeyDNSDQZUVTRMHBN-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.93
Rot. Bonds6

About 3-(4-acetyl-3-nitro-N-propan-2-ylanilino)propanenitrile

3-(4-acetyl-3-nitro-N-propan-2-ylanilino)propanenitrile (PubChem CID 104529614) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-(4-acetyl-3-nitro-N-propan-2-ylanilino)propanenitrile.

Molecular Properties

Compound Name3-(4-acetyl-3-nitro-N-propan-2-ylanilino)propanenitrile
PubChem CID104529614
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-(4-acetyl-3-nitro-N-propan-2-ylanilino)propanenitrile
SMILESCC(=O)c1ccc(N(CCC#N)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c1-10(2)16(8-4-7-15)12-5-6-13(11(3)18)14(9-12)17(19)20/h5-6,9-10H,4,8H2,1-3H3
InChIKeyDNSDQZUVTRMHBN-UHFFFAOYSA-N
XLogP2.93
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.93
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

2-amino-4-[2-cyanoethyl(propan-2-yl)amino]benzoic acid
CID 113419770
1-[4-(diethylamino)-2-nitrophenyl]ethanone
CID 46769566
1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone
CID 104529568
1-[4-[methyl(pentyl)amino]-2-nitrophenyl]ethanone
CID 104529539
3-(4-methoxy-2-nitro-N-propan-2-ylanilino)propanenitrile
CID 54996699
2-[3-acetyl-N-(cyanomethyl)-4-nitroanilino]acetonitrile
CID 113433123
3-[3-(methylamino)-5-nitro-N-propan-2-ylanilino]propanenitrile
CID 80811358
3-[(6-methyl-3-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile
CID 81132260
1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104529655
3-(2-fluoro-5-methoxy-4-nitro-N-propan-2-ylanilino)propanenitrile
CID 107260073
3-chloro-2-[2-cyanoethyl(propan-2-yl)amino]-5-nitrobenzoic acid
CID 107190430
N-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide
CID 102741601

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3-nitro-N-propan-2-ylanilino)propanenitrile?
The IUPAC name of 3-(4-acetyl-3-nitro-N-propan-2-ylanilino)propanenitrile (CID 104529614) is 3-(4-acetyl-3-nitro-N-propan-2-ylanilino)propanenitrile.
What is the SMILES notation for 3-(4-acetyl-3-nitro-N-propan-2-ylanilino)propanenitrile?
The canonical SMILES for 3-(4-acetyl-3-nitro-N-propan-2-ylanilino)propanenitrile is CC(=O)c1ccc(N(CCC#N)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-acetyl-3-nitro-N-propan-2-ylanilino)propanenitrile?
The InChIKey is DNSDQZUVTRMHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-10(2)16(8-4-7-15)12-5-6-13(11(3)18)14(9-12)17(19)20/h5-6,9-10H,4,8H2,1-3H3.
What are the key properties of 3-(4-acetyl-3-nitro-N-propan-2-ylanilino)propanenitrile?
3-(4-acetyl-3-nitro-N-propan-2-ylanilino)propanenitrile has a molecular weight of 275.31 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-3-nitro-N-propan-2-ylanilino)propanenitrile is sourced from PubChem (CID 104529614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).