2-[3-acetyl-N-(cyanomethyl)-4-nitroanilino]acetonitrile

C12H10N4O3 — CID 113433123

IUPAC2-[3-acetyl-N-(cyanomethyl)-4-nitroanilino]acetonitrile
SMILESCC(=O)c1cc(N(CC#N)CC#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O3/c1-9(17)11-8-10(2-3-12(11)16(18)19)15(6-4-13)7-5-14/h2-3,8H,6-7H2,1H3
InChIKeyOMPVQOQQXOGXLP-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.65
Rot. Bonds5

About 2-[3-acetyl-N-(cyanomethyl)-4-nitroanilino]acetonitrile

2-[3-acetyl-N-(cyanomethyl)-4-nitroanilino]acetonitrile (PubChem CID 113433123) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 2-[3-acetyl-N-(cyanomethyl)-4-nitroanilino]acetonitrile.

Molecular Properties

Compound Name2-[3-acetyl-N-(cyanomethyl)-4-nitroanilino]acetonitrile
PubChem CID113433123
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name2-[3-acetyl-N-(cyanomethyl)-4-nitroanilino]acetonitrile
SMILESCC(=O)c1cc(N(CC#N)CC#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O3/c1-9(17)11-8-10(2-3-12(11)16(18)19)15(6-4-13)7-5-14/h2-3,8H,6-7H2,1H3
InChIKeyOMPVQOQQXOGXLP-UHFFFAOYSA-N
XLogP1.65
TPSA111.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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

1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone
CID 104613480
1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104613534
1-[4-(diethylamino)-2-nitrophenyl]ethanone
CID 46769566
1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
CID 112754463
1-[5-[cyclopropyl(prop-2-enyl)amino]-2-nitrophenyl]ethanone
CID 104613695
3-(4-acetyl-3-nitro-N-propan-2-ylanilino)propanenitrile
CID 104529614
1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone
CID 104613484
1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone
CID 104613559
1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone
CID 104529568
3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide
CID 103873332
1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone
CID 104613603
N-(cyanomethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 47796734

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-N-(cyanomethyl)-4-nitroanilino]acetonitrile?
The IUPAC name of 2-[3-acetyl-N-(cyanomethyl)-4-nitroanilino]acetonitrile (CID 113433123) is 2-[3-acetyl-N-(cyanomethyl)-4-nitroanilino]acetonitrile.
What is the SMILES notation for 2-[3-acetyl-N-(cyanomethyl)-4-nitroanilino]acetonitrile?
The canonical SMILES for 2-[3-acetyl-N-(cyanomethyl)-4-nitroanilino]acetonitrile is CC(=O)c1cc(N(CC#N)CC#N)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[3-acetyl-N-(cyanomethyl)-4-nitroanilino]acetonitrile?
The InChIKey is OMPVQOQQXOGXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c1-9(17)11-8-10(2-3-12(11)16(18)19)15(6-4-13)7-5-14/h2-3,8H,6-7H2,1H3.
What are the key properties of 2-[3-acetyl-N-(cyanomethyl)-4-nitroanilino]acetonitrile?
2-[3-acetyl-N-(cyanomethyl)-4-nitroanilino]acetonitrile has a molecular weight of 258.24 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-N-(cyanomethyl)-4-nitroanilino]acetonitrile is sourced from PubChem (CID 113433123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).