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

C12H12ClN3O2 — CID 54997319

IUPAC3-(4-chloro-N-cyclopropyl-2-nitroanilino)propanenitrile
SMILESN#CCCN(c1ccc(Cl)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H12ClN3O2/c13-9-2-5-11(12(8-9)16(17)18)15(7-1-6-14)10-3-4-10/h2,5,8,10H,1,3-4,7H2
InChIKeyVZXPCNIFRZTMAO-UHFFFAOYSA-N
MW265.70 g/mol
LogP3.13
Rot. Bonds5

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

3-(4-chloro-N-cyclopropyl-2-nitroanilino)propanenitrile (PubChem CID 54997319) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 3-(4-chloro-N-cyclopropyl-2-nitroanilino)propanenitrile.

Molecular Properties

Compound Name3-(4-chloro-N-cyclopropyl-2-nitroanilino)propanenitrile
PubChem CID54997319
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name3-(4-chloro-N-cyclopropyl-2-nitroanilino)propanenitrile
SMILESN#CCCN(c1ccc(Cl)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C12H12ClN3O2/c13-9-2-5-11(12(8-9)16(17)18)15(7-1-6-14)10-3-4-10/h2,5,8,10H,1,3-4,7H2
InChIKeyVZXPCNIFRZTMAO-UHFFFAOYSA-N
XLogP3.13
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-N-cyclopropyl-2-nitroanilino)propanenitrile?
The IUPAC name of 3-(4-chloro-N-cyclopropyl-2-nitroanilino)propanenitrile (CID 54997319) is 3-(4-chloro-N-cyclopropyl-2-nitroanilino)propanenitrile.
What is the SMILES notation for 3-(4-chloro-N-cyclopropyl-2-nitroanilino)propanenitrile?
The canonical SMILES for 3-(4-chloro-N-cyclopropyl-2-nitroanilino)propanenitrile is N#CCCN(c1ccc(Cl)cc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 3-(4-chloro-N-cyclopropyl-2-nitroanilino)propanenitrile?
The InChIKey is VZXPCNIFRZTMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c13-9-2-5-11(12(8-9)16(17)18)15(7-1-6-14)10-3-4-10/h2,5,8,10H,1,3-4,7H2.
What are the key properties of 3-(4-chloro-N-cyclopropyl-2-nitroanilino)propanenitrile?
3-(4-chloro-N-cyclopropyl-2-nitroanilino)propanenitrile has a molecular weight of 265.70 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-N-cyclopropyl-2-nitroanilino)propanenitrile is sourced from PubChem (CID 54997319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).