N-[(2-methylphenyl)methylideneamino]-3-nitroaniline

C14H13N3O2 — CID 4617596

IUPACN-[(2-methylphenyl)methylideneamino]-3-nitroaniline
SMILESCc1ccccc1C=NNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O2/c1-11-5-2-3-6-12(11)10-15-16-13-7-4-8-14(9-13)17(18)19/h2-10,16H,1H3
InChIKeyPQDWNTDLKIZQML-UHFFFAOYSA-N
MW255.28 g/mol
LogP3.35
Rot. Bonds4

About N-[(2-methylphenyl)methylideneamino]-3-nitroaniline

N-[(2-methylphenyl)methylideneamino]-3-nitroaniline (PubChem CID 4617596) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is N-[(2-methylphenyl)methylideneamino]-3-nitroaniline.

Molecular Properties

Compound NameN-[(2-methylphenyl)methylideneamino]-3-nitroaniline
PubChem CID4617596
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC NameN-[(2-methylphenyl)methylideneamino]-3-nitroaniline
SMILESCc1ccccc1C=NNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O2/c1-11-5-2-3-6-12(11)10-15-16-13-7-4-8-14(9-13)17(18)19/h2-10,16H,1H3
InChIKeyPQDWNTDLKIZQML-UHFFFAOYSA-N
XLogP3.35
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(Z)-(2-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 6051173
3-nitro-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 6294934
N-[(E)-ethylideneamino]-3-nitroaniline
CID 13200787
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-nitroaniline
CID 6174360
3-nitro-N-[(4-phenylphenyl)methylideneamino]aniline
CID 5110407
3-[2-[(2-methylphenyl)methylidene]hydrazinyl]benzoic acid
CID 78596974
3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline
CID 3634542
N-[(4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 3290260
N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-3-nitroaniline
CID 110842350
3-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 9077514
3-nitro-N-[(Z)-[(2S)-2-phenylpropylidene]amino]aniline
CID 9077539
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline
CID 9077545

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methylideneamino]-3-nitroaniline?
The IUPAC name of N-[(2-methylphenyl)methylideneamino]-3-nitroaniline (CID 4617596) is N-[(2-methylphenyl)methylideneamino]-3-nitroaniline.
What is the SMILES notation for N-[(2-methylphenyl)methylideneamino]-3-nitroaniline?
The canonical SMILES for N-[(2-methylphenyl)methylideneamino]-3-nitroaniline is Cc1ccccc1C=NNc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2-methylphenyl)methylideneamino]-3-nitroaniline?
The InChIKey is PQDWNTDLKIZQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-11-5-2-3-6-12(11)10-15-16-13-7-4-8-14(9-13)17(18)19/h2-10,16H,1H3.
What are the key properties of N-[(2-methylphenyl)methylideneamino]-3-nitroaniline?
N-[(2-methylphenyl)methylideneamino]-3-nitroaniline has a molecular weight of 255.28 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methylideneamino]-3-nitroaniline is sourced from PubChem (CID 4617596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).