3-[3-(chloromethyl)-N-cyclopropyl-4-nitroanilino]propanenitrile

C13H14ClN3O2 — CID 114057855

IUPAC3-[3-(chloromethyl)-N-cyclopropyl-4-nitroanilino]propanenitrile
SMILESN#CCCN(c1ccc([N+](=O)[O-])c(CCl)c1)C1CC1
InChIInChI=1S/C13H14ClN3O2/c14-9-10-8-12(4-5-13(10)17(18)19)16(7-1-6-15)11-2-3-11/h4-5,8,11H,1-3,7,9H2
InChIKeyJGAMQYKMOFQORQ-UHFFFAOYSA-N
MW279.73 g/mol
LogP3.22
Rot. Bonds6

About 3-[3-(chloromethyl)-N-cyclopropyl-4-nitroanilino]propanenitrile

3-[3-(chloromethyl)-N-cyclopropyl-4-nitroanilino]propanenitrile (PubChem CID 114057855) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 3-[3-(chloromethyl)-N-cyclopropyl-4-nitroanilino]propanenitrile.

Molecular Properties

Compound Name3-[3-(chloromethyl)-N-cyclopropyl-4-nitroanilino]propanenitrile
PubChem CID114057855
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name3-[3-(chloromethyl)-N-cyclopropyl-4-nitroanilino]propanenitrile
SMILESN#CCCN(c1ccc([N+](=O)[O-])c(CCl)c1)C1CC1
InChIInChI=1S/C13H14ClN3O2/c14-9-10-8-12(4-5-13(10)17(18)19)16(7-1-6-15)11-2-3-11/h4-5,8,11H,1-3,7,9H2
InChIKeyJGAMQYKMOFQORQ-UHFFFAOYSA-N
XLogP3.22
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[3-(chloromethyl)-N-ethyl-4-nitroanilino]propanenitrile
CID 114057853
3-(N-cyclopropyl-4-nitro-3-propan-2-yloxyanilino)propanenitrile
CID 83005736
3-(4-chloro-N-cyclopropyl-2-nitroanilino)propanenitrile
CID 54997319
3-[2-(chloromethyl)-N-cyclopropyl-4-fluoroanilino]propanenitrile
CID 54997790
3-[cyclopropyl-(3-nitro-2-pyridinyl)amino]propanenitrile
CID 54997173
3-(N-cyclopropyl-4-methoxy-2-nitroanilino)propanenitrile
CID 54997366
3-(N-cyclopropyl-2-formyl-4-nitroanilino)propanenitrile
CID 54997101
N-(2-cyanoethyl)-N-cyclopropyl-1-(2-nitrophenyl)methanesulfonamide
CID 62020689
3-(chloromethyl)-N-methyl-4-nitro-N-phenylaniline
CID 114057815
N-(2-cyanoethyl)-N-cyclopropyl-4-methyl-3-nitrobenzenesulfonamide
CID 60580061
5-[cyclohexyl(ethyl)amino]-2-nitrobenzonitrile
CID 115500862
2-(3-amino-N-cyclopentyl-4-nitroanilino)ethanol
CID 106751554

Frequently Asked Questions

What is the IUPAC name of 3-[3-(chloromethyl)-N-cyclopropyl-4-nitroanilino]propanenitrile?
The IUPAC name of 3-[3-(chloromethyl)-N-cyclopropyl-4-nitroanilino]propanenitrile (CID 114057855) is 3-[3-(chloromethyl)-N-cyclopropyl-4-nitroanilino]propanenitrile.
What is the SMILES notation for 3-[3-(chloromethyl)-N-cyclopropyl-4-nitroanilino]propanenitrile?
The canonical SMILES for 3-[3-(chloromethyl)-N-cyclopropyl-4-nitroanilino]propanenitrile is N#CCCN(c1ccc([N+](=O)[O-])c(CCl)c1)C1CC1.
What is the InChIKey of 3-[3-(chloromethyl)-N-cyclopropyl-4-nitroanilino]propanenitrile?
The InChIKey is JGAMQYKMOFQORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c14-9-10-8-12(4-5-13(10)17(18)19)16(7-1-6-15)11-2-3-11/h4-5,8,11H,1-3,7,9H2.
What are the key properties of 3-[3-(chloromethyl)-N-cyclopropyl-4-nitroanilino]propanenitrile?
3-[3-(chloromethyl)-N-cyclopropyl-4-nitroanilino]propanenitrile has a molecular weight of 279.73 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(chloromethyl)-N-cyclopropyl-4-nitroanilino]propanenitrile is sourced from PubChem (CID 114057855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).