5-[(3,4-dichlorophenyl)methyl-methylamino]-2-nitrobenzonitrile

C15H11Cl2N3O2 — CID 125469507

IUPAC5-[(3,4-dichlorophenyl)methyl-methylamino]-2-nitrobenzonitrile
SMILESCN(Cc1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C15H11Cl2N3O2/c1-19(9-10-2-4-13(16)14(17)6-10)12-3-5-15(20(21)22)11(7-12)8-18/h2-7H,9H2,1H3
InChIKeyZDKWRHOIMBICMK-UHFFFAOYSA-N
MW336.18 g/mol
LogP4.41
Rot. Bonds4

About 5-[(3,4-dichlorophenyl)methyl-methylamino]-2-nitrobenzonitrile

5-[(3,4-dichlorophenyl)methyl-methylamino]-2-nitrobenzonitrile (PubChem CID 125469507) has the molecular formula C15H11Cl2N3O2 and a molecular weight of 336.18 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl-methylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methyl-methylamino]-2-nitrobenzonitrile
PubChem CID125469507
Molecular FormulaC15H11Cl2N3O2
Molecular Weight336.18 g/mol
Exact Mass335.02
IUPAC Name5-[(3,4-dichlorophenyl)methyl-methylamino]-2-nitrobenzonitrile
SMILESCN(Cc1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C15H11Cl2N3O2/c1-19(9-10-2-4-13(16)14(17)6-10)12-3-5-15(20(21)22)11(7-12)8-18/h2-7H,9H2,1H3
InChIKeyZDKWRHOIMBICMK-UHFFFAOYSA-N
XLogP4.41
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 54.41
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

5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-nitrobenzonitrile
CID 115501051
2-(3-cyano-N-methyl-4-nitroanilino)acetic acid
CID 115499866
3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid
CID 113324125
5-[methyl(propan-2-yl)amino]-2-nitrobenzonitrile
CID 115500859
5-(4-fluoro-N-methylanilino)-2-nitrobenzonitrile
CID 115501128
1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106751500
5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile
CID 115501202
4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 9183682
5-[azetidin-3-yl(methyl)amino]-2-nitrobenzonitrile
CID 113324219
5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile
CID 106618500
5-[[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]-2-nitrobenzonitrile
CID 86805517
5-(N,3-dimethylanilino)-2-nitrobenzonitrile
CID 115501146

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methyl-methylamino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(3,4-dichlorophenyl)methyl-methylamino]-2-nitrobenzonitrile (CID 125469507) is 5-[(3,4-dichlorophenyl)methyl-methylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methyl-methylamino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl-methylamino]-2-nitrobenzonitrile is CN(Cc1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methyl-methylamino]-2-nitrobenzonitrile?
The InChIKey is ZDKWRHOIMBICMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O2/c1-19(9-10-2-4-13(16)14(17)6-10)12-3-5-15(20(21)22)11(7-12)8-18/h2-7H,9H2,1H3.
What are the key properties of 5-[(3,4-dichlorophenyl)methyl-methylamino]-2-nitrobenzonitrile?
5-[(3,4-dichlorophenyl)methyl-methylamino]-2-nitrobenzonitrile has a molecular weight of 336.18 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methyl-methylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 125469507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).