3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile

C14H17N3O3 — CID 60661522

IUPAC3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
SMILESCC(C)CN(CCC#N)c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c1-11(2)9-16(7-3-6-15)13-5-4-12(10-18)8-14(13)17(19)20/h4-5,8,10-11H,3,7,9H2,1-2H3
InChIKeyVVJIPMVVAKZWJE-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.78
Rot. Bonds7

About 3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile

3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile (PubChem CID 60661522) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
PubChem CID60661522
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
SMILESCC(C)CN(CCC#N)c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c1-11(2)9-16(7-3-6-15)13-5-4-12(10-18)8-14(13)17(19)20/h4-5,8,10-11H,3,7,9H2,1-2H3
InChIKeyVVJIPMVVAKZWJE-UHFFFAOYSA-N
XLogP2.78
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 54941341
3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 60661505
2-[N-(cyanomethyl)-4-formyl-2-nitroanilino]acetonitrile
CID 43122011
1-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]cyclobutane-1-carbonitrile
CID 130331335
4-[2-hydroxyethyl(propan-2-yl)amino]-3-nitrobenzaldehyde
CID 54995395
(E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-2-methylprop-2-enoic acid
CID 90457140
3-[5-chloro-2-formyl-N-(2-methylpropyl)anilino]propanenitrile
CID 114844199
5-(4-formyl-2-nitrophenoxy)pentanenitrile
CID 60673949
N'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 63462031
3-[3-(ethylamino)-N-(2-methylpropyl)-5-nitroanilino]propanenitrile
CID 80790276
3-(4-methoxy-2-nitro-N-propan-2-ylanilino)propanenitrile
CID 54996699
4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde
CID 60913384

Frequently Asked Questions

What is the IUPAC name of 3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile?
The IUPAC name of 3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile (CID 60661522) is 3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile.
What is the SMILES notation for 3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile?
The canonical SMILES for 3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile is CC(C)CN(CCC#N)c1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile?
The InChIKey is VVJIPMVVAKZWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-11(2)9-16(7-3-6-15)13-5-4-12(10-18)8-14(13)17(19)20/h4-5,8,10-11H,3,7,9H2,1-2H3.
What are the key properties of 3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile?
3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile has a molecular weight of 275.31 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile is sourced from PubChem (CID 60661522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).