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

C16H15N3O4 — CID 31664197

IUPAC4-[(2,5-dimethoxyphenyl)methylamino]-3-nitrobenzonitrile
SMILESCOc1ccc(OC)c(CNc2ccc(C#N)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O4/c1-22-13-4-6-16(23-2)12(8-13)10-18-14-5-3-11(9-17)7-15(14)19(20)21/h3-8,18H,10H2,1-2H3
InChIKeyBPTYHVGHRCXKFZ-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.10
Rot. Bonds6

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

4-[(2,5-dimethoxyphenyl)methylamino]-3-nitrobenzonitrile (PubChem CID 31664197) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 4-[(2,5-dimethoxyphenyl)methylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(2,5-dimethoxyphenyl)methylamino]-3-nitrobenzonitrile
PubChem CID31664197
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name4-[(2,5-dimethoxyphenyl)methylamino]-3-nitrobenzonitrile
SMILESCOc1ccc(OC)c(CNc2ccc(C#N)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O4/c1-22-13-4-6-16(23-2)12(8-13)10-18-14-5-3-11(9-17)7-15(14)19(20)21/h3-8,18H,10H2,1-2H3
InChIKeyBPTYHVGHRCXKFZ-UHFFFAOYSA-N
XLogP3.10
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(2,5-dimethoxyphenyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 31663943
4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile
CID 34002817
3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile
CID 104713419
4-(4-methoxyanilino)-3-nitrobenzonitrile
CID 2988965
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile
CID 16960046
4-[(5-chloro-2-methoxyphenyl)methylamino]-3-nitrophenol
CID 61036662
2-[(4-methoxy-2-nitroanilino)methyl]phenol
CID 43717858
4-[(2,4-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965064
4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965081
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile
CID 114479588

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethoxyphenyl)methylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(2,5-dimethoxyphenyl)methylamino]-3-nitrobenzonitrile (CID 31664197) is 4-[(2,5-dimethoxyphenyl)methylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(2,5-dimethoxyphenyl)methylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(2,5-dimethoxyphenyl)methylamino]-3-nitrobenzonitrile is COc1ccc(OC)c(CNc2ccc(C#N)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-[(2,5-dimethoxyphenyl)methylamino]-3-nitrobenzonitrile?
The InChIKey is BPTYHVGHRCXKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-22-13-4-6-16(23-2)12(8-13)10-18-14-5-3-11(9-17)7-15(14)19(20)21/h3-8,18H,10H2,1-2H3.
What are the key properties of 4-[(2,5-dimethoxyphenyl)methylamino]-3-nitrobenzonitrile?
4-[(2,5-dimethoxyphenyl)methylamino]-3-nitrobenzonitrile has a molecular weight of 313.31 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxyphenyl)methylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 31664197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).