3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline

C13H9Cl2N3O2 — CID 78596754

IUPAC3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline
SMILESO=[N+]([O-])c1cccc(C=NNc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H9Cl2N3O2/c14-12-5-4-10(7-13(12)15)17-16-8-9-2-1-3-11(6-9)18(19)20/h1-8,17H
InChIKeyNDJJKLYHKYTLRX-UHFFFAOYSA-N
MW310.14 g/mol
LogP4.35
Rot. Bonds4

About 3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline

3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline (PubChem CID 78596754) has the molecular formula C13H9Cl2N3O2 and a molecular weight of 310.14 g/mol. Its IUPAC name is 3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline
PubChem CID78596754
Molecular FormulaC13H9Cl2N3O2
Molecular Weight310.14 g/mol
Exact Mass309.01
IUPAC Name3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline
SMILESO=[N+]([O-])c1cccc(C=NNc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H9Cl2N3O2/c14-12-5-4-10(7-13(12)15)17-16-8-9-2-1-3-11(6-9)18(19)20/h1-8,17H
InChIKeyNDJJKLYHKYTLRX-UHFFFAOYSA-N
XLogP4.35
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 54.35
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

3-chloro-N-[(Z)-(3-nitrophenyl)methylideneamino]aniline
CID 9076615
3-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 9077514
5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 171665795
4-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]aniline
CID 110509079
2,4,5-trichloro-N-[(3-nitrophenyl)methylideneamino]benzenesulfonamide
CID 1378511
1-(2,6-dichlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]methanamine
CID 19060054
2,6-dibromo-4-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]phenol
CID 21204190
N-[(3-nitrophenyl)methylideneamino]-3-[2-[(3-nitrophenyl)methylidene]hydrazinyl]benzamide
CID 4033932
3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]aniline
CID 84924393
3,4-dichloro-N-[(3-fluorophenyl)methylideneamino]aniline
CID 3622419
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline
CID 9077545
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-nitroaniline
CID 6174360

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline?
The IUPAC name of 3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline (CID 78596754) is 3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline.
What is the SMILES notation for 3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline?
The canonical SMILES for 3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline is O=[N+]([O-])c1cccc(C=NNc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline?
The InChIKey is NDJJKLYHKYTLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3O2/c14-12-5-4-10(7-13(12)15)17-16-8-9-2-1-3-11(6-9)18(19)20/h1-8,17H.
What are the key properties of 3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline?
3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline has a molecular weight of 310.14 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline is sourced from PubChem (CID 78596754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).