N-[(3,5-dimethoxyphenyl)methylideneamino]-2-nitroaniline

C15H15N3O4 — CID 4567165

IUPACN-[(3,5-dimethoxyphenyl)methylideneamino]-2-nitroaniline
SMILESCOc1cc(C=NNc2ccccc2[N+](=O)[O-])cc(OC)c1
InChIInChI=1S/C15H15N3O4/c1-21-12-7-11(8-13(9-12)22-2)10-16-17-14-5-3-4-6-15(14)18(19)20/h3-10,17H,1-2H3
InChIKeyFTTDSYIIDRNJEF-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.06
Rot. Bonds6

About N-[(3,5-dimethoxyphenyl)methylideneamino]-2-nitroaniline

N-[(3,5-dimethoxyphenyl)methylideneamino]-2-nitroaniline (PubChem CID 4567165) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methylideneamino]-2-nitroaniline.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methylideneamino]-2-nitroaniline
PubChem CID4567165
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC NameN-[(3,5-dimethoxyphenyl)methylideneamino]-2-nitroaniline
SMILESCOc1cc(C=NNc2ccccc2[N+](=O)[O-])cc(OC)c1
InChIInChI=1S/C15H15N3O4/c1-21-12-7-11(8-13(9-12)22-2)10-16-17-14-5-3-4-6-15(14)18(19)20/h3-10,17H,1-2H3
InChIKeyFTTDSYIIDRNJEF-UHFFFAOYSA-N
XLogP3.06
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-methoxy-4-[(E)-[(2-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135559917
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-nitroaniline
CID 9059222
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-nitroaniline
CID 6131807
N-[(Z)-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]methylideneamino]-2-nitroaniline
CID 9059090
2-nitro-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]aniline
CID 6132295
2-nitro-N-[(E)-[(2Z)-2-[(2-nitrophenyl)hydrazinylidene]ethylidene]amino]aniline
CID 27137964
N-(2-methoxyphenyl)-4-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 5221183
N-[(Z)-[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-2-nitroaniline
CID 6186932
2-methyl-N-[(Z)-(2-nitrophenyl)methylideneamino]aniline
CID 9014623
2-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]aniline
CID 135620066
N-(4-methoxyphenyl)-4-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6153192
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-methylaniline
CID 9014699

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methylideneamino]-2-nitroaniline?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methylideneamino]-2-nitroaniline (CID 4567165) is N-[(3,5-dimethoxyphenyl)methylideneamino]-2-nitroaniline.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methylideneamino]-2-nitroaniline?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methylideneamino]-2-nitroaniline is COc1cc(C=NNc2ccccc2[N+](=O)[O-])cc(OC)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)methylideneamino]-2-nitroaniline?
The InChIKey is FTTDSYIIDRNJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-21-12-7-11(8-13(9-12)22-2)10-16-17-14-5-3-4-6-15(14)18(19)20/h3-10,17H,1-2H3.
What are the key properties of N-[(3,5-dimethoxyphenyl)methylideneamino]-2-nitroaniline?
N-[(3,5-dimethoxyphenyl)methylideneamino]-2-nitroaniline has a molecular weight of 301.30 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)methylideneamino]-2-nitroaniline is sourced from PubChem (CID 4567165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).