3-(N-cyclopropyl-2-formyl-4-nitroanilino)propanenitrile

C13H13N3O3 — CID 54997101

IUPAC3-(N-cyclopropyl-2-formyl-4-nitroanilino)propanenitrile
SMILESN#CCCN(c1ccc([N+](=O)[O-])cc1C=O)C1CC1
InChIInChI=1S/C13H13N3O3/c14-6-1-7-15(11-2-3-11)13-5-4-12(16(18)19)8-10(13)9-17/h4-5,8-9,11H,1-3,7H2
InChIKeyVRGKLBFPWXREAG-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.29
Rot. Bonds6

About 3-(N-cyclopropyl-2-formyl-4-nitroanilino)propanenitrile

3-(N-cyclopropyl-2-formyl-4-nitroanilino)propanenitrile (PubChem CID 54997101) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-(N-cyclopropyl-2-formyl-4-nitroanilino)propanenitrile.

Molecular Properties

Compound Name3-(N-cyclopropyl-2-formyl-4-nitroanilino)propanenitrile
PubChem CID54997101
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name3-(N-cyclopropyl-2-formyl-4-nitroanilino)propanenitrile
SMILESN#CCCN(c1ccc([N+](=O)[O-])cc1C=O)C1CC1
InChIInChI=1S/C13H13N3O3/c14-6-1-7-15(11-2-3-11)13-5-4-12(16(18)19)8-10(13)9-17/h4-5,8-9,11H,1-3,7H2
InChIKeyVRGKLBFPWXREAG-UHFFFAOYSA-N
XLogP2.29
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.29
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-(N-cyclopropyl-4-fluoro-2-formylanilino)propanenitrile
CID 54997247
3-(4-chloro-N-cyclopropyl-2-nitroanilino)propanenitrile
CID 54997319
3-(N-cyclopropyl-4-methoxy-2-nitroanilino)propanenitrile
CID 54997366
2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde
CID 62860800
2-[methyl(propyl)amino]-5-nitrobenzaldehyde
CID 43271406
4-(2-formyl-4-nitrophenoxy)butanenitrile
CID 43471249
2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrobenzonitrile
CID 78958759
(E)-3-[5-chloro-2-[2-cyanoethyl(cyclopropyl)amino]phenyl]prop-2-enoic acid
CID 114858348
2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol
CID 102864279
2-amino-N-(2-cyanoethyl)-N-cyclopropyl-5-nitrobenzamide
CID 62162101
3-[3-(chloromethyl)-N-cyclopropyl-4-nitroanilino]propanenitrile
CID 114057855
2-[N-cyclobutyl-4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 102869037

Frequently Asked Questions

What is the IUPAC name of 3-(N-cyclopropyl-2-formyl-4-nitroanilino)propanenitrile?
The IUPAC name of 3-(N-cyclopropyl-2-formyl-4-nitroanilino)propanenitrile (CID 54997101) is 3-(N-cyclopropyl-2-formyl-4-nitroanilino)propanenitrile.
What is the SMILES notation for 3-(N-cyclopropyl-2-formyl-4-nitroanilino)propanenitrile?
The canonical SMILES for 3-(N-cyclopropyl-2-formyl-4-nitroanilino)propanenitrile is N#CCCN(c1ccc([N+](=O)[O-])cc1C=O)C1CC1.
What is the InChIKey of 3-(N-cyclopropyl-2-formyl-4-nitroanilino)propanenitrile?
The InChIKey is VRGKLBFPWXREAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c14-6-1-7-15(11-2-3-11)13-5-4-12(16(18)19)8-10(13)9-17/h4-5,8-9,11H,1-3,7H2.
What are the key properties of 3-(N-cyclopropyl-2-formyl-4-nitroanilino)propanenitrile?
3-(N-cyclopropyl-2-formyl-4-nitroanilino)propanenitrile has a molecular weight of 259.26 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-cyclopropyl-2-formyl-4-nitroanilino)propanenitrile is sourced from PubChem (CID 54997101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).