3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanenitrile

C11H12ClN3O2 — CID 115555471

IUPAC3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanenitrile
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1N(C)CCC#N
InChIInChI=1S/C11H12ClN3O2/c1-8-6-11(15(16)17)9(12)7-10(8)14(2)5-3-4-13/h6-7H,3,5H2,1-2H3
InChIKeyPXIIUDLHKSRQTF-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.91
Rot. Bonds4

About 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanenitrile

3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanenitrile (PubChem CID 115555471) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanenitrile.

Molecular Properties

Compound Name3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanenitrile
PubChem CID115555471
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Name3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanenitrile
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1N(C)CCC#N
InChIInChI=1S/C11H12ClN3O2/c1-8-6-11(15(16)17)9(12)7-10(8)14(2)5-3-4-13/h6-7H,3,5H2,1-2H3
InChIKeyPXIIUDLHKSRQTF-UHFFFAOYSA-N
XLogP2.91
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.91
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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Related Compounds

methyl 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanoate
CID 115556257
1-chloro-4-methyl-5-[methyl(sulfinato)amino]-2-nitrobenzene
CID 56992305
3-[methyl-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]propanenitrile
CID 43450387
4-[2-cyanoethyl(methyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82989685
5-chloro-N,2-dimethyl-N-(morpholin-2-ylmethyl)-4-nitroaniline
CID 115556156
3-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]propanenitrile
CID 81132027
4-chloro-N,N-bis(2-cyanoethyl)-3-nitrobenzenesulfonamide
CID 2777388
3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]propanenitrile
CID 79336709
1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol
CID 115556218
3-(2-bromo-N-ethyl-5-methyl-4-nitroanilino)propanenitrile
CID 114048051
5-chloro-2-methyl-4-nitrobenzoyl chloride
CID 130894984
N-[2-(aminomethyl)cyclopentyl]-5-chloro-N,2-dimethyl-4-nitroaniline
CID 115556122

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanenitrile?
The IUPAC name of 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanenitrile (CID 115555471) is 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanenitrile.
What is the SMILES notation for 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanenitrile?
The canonical SMILES for 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanenitrile is Cc1cc([N+](=O)[O-])c(Cl)cc1N(C)CCC#N.
What is the InChIKey of 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanenitrile?
The InChIKey is PXIIUDLHKSRQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c1-8-6-11(15(16)17)9(12)7-10(8)14(2)5-3-4-13/h6-7H,3,5H2,1-2H3.
What are the key properties of 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanenitrile?
3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanenitrile has a molecular weight of 253.69 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanenitrile is sourced from PubChem (CID 115555471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).