2-[(2-chloro-6-methoxyphenyl)methylamino]-5-nitrobenzonitrile

C15H12ClN3O3 — CID 133475329

IUPAC2-[(2-chloro-6-methoxyphenyl)methylamino]-5-nitrobenzonitrile
SMILESCOc1cccc(Cl)c1CNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C15H12ClN3O3/c1-22-15-4-2-3-13(16)12(15)9-18-14-6-5-11(19(20)21)7-10(14)8-17/h2-7,18H,9H2,1H3
InChIKeyTUOJABUYVZKOQA-UHFFFAOYSA-N
MW317.73 g/mol
LogP3.74
Rot. Bonds5

About 2-[(2-chloro-6-methoxyphenyl)methylamino]-5-nitrobenzonitrile

2-[(2-chloro-6-methoxyphenyl)methylamino]-5-nitrobenzonitrile (PubChem CID 133475329) has the molecular formula C15H12ClN3O3 and a molecular weight of 317.73 g/mol. Its IUPAC name is 2-[(2-chloro-6-methoxyphenyl)methylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(2-chloro-6-methoxyphenyl)methylamino]-5-nitrobenzonitrile
PubChem CID133475329
Molecular FormulaC15H12ClN3O3
Molecular Weight317.73 g/mol
Exact Mass317.06
IUPAC Name2-[(2-chloro-6-methoxyphenyl)methylamino]-5-nitrobenzonitrile
SMILESCOc1cccc(Cl)c1CNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C15H12ClN3O3/c1-22-15-4-2-3-13(16)12(15)9-18-14-6-5-11(19(20)21)7-10(14)8-17/h2-7,18H,9H2,1H3
InChIKeyTUOJABUYVZKOQA-UHFFFAOYSA-N
XLogP3.74
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(2-chloro-6-methoxyphenyl)methylamino]-5-methylbenzonitrile
CID 107927942
N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-nitroaniline
CID 104815786
N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-3-nitroaniline
CID 104815836
N-[(2,6-dichlorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 63454707
2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 3488251
2-[(3,4-dichlorophenyl)methylamino]-5-nitrobenzonitrile
CID 43742415
4-[(2-chloro-6-methoxyphenyl)methylamino]-2-fluorobenzonitrile
CID 103292573
3-chloro-2-[(2-chloro-4-nitroanilino)methyl]phenol
CID 114317990
[2-chloro-6-(2-methoxy-5-nitrophenoxy)phenyl]methanol
CID 61031935
2-chloro-N-[(2-methoxyphenyl)methyl]-5-nitroaniline
CID 43718821
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline
CID 43686219
2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 62531728

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methoxyphenyl)methylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[(2-chloro-6-methoxyphenyl)methylamino]-5-nitrobenzonitrile (CID 133475329) is 2-[(2-chloro-6-methoxyphenyl)methylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(2-chloro-6-methoxyphenyl)methylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(2-chloro-6-methoxyphenyl)methylamino]-5-nitrobenzonitrile is COc1cccc(Cl)c1CNc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[(2-chloro-6-methoxyphenyl)methylamino]-5-nitrobenzonitrile?
The InChIKey is TUOJABUYVZKOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3/c1-22-15-4-2-3-13(16)12(15)9-18-14-6-5-11(19(20)21)7-10(14)8-17/h2-7,18H,9H2,1H3.
What are the key properties of 2-[(2-chloro-6-methoxyphenyl)methylamino]-5-nitrobenzonitrile?
2-[(2-chloro-6-methoxyphenyl)methylamino]-5-nitrobenzonitrile has a molecular weight of 317.73 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-methoxyphenyl)methylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 133475329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).