3-chloro-4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline

C15H12ClN3O4 — CID 9069299

IUPAC3-chloro-4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline
SMILESCc1ccc(N/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)cc1Cl
InChIInChI=1S/C15H12ClN3O4/c1-9-2-3-11(5-12(9)16)18-17-7-10-4-14-15(23-8-22-14)6-13(10)19(20)21/h2-7,18H,8H2,1H3/b17-7-
InChIKeySJIIJFGHNUKLSH-IDUWFGFVSA-N
MW333.73 g/mol
LogP3.73
Rot. Bonds4

About 3-chloro-4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline

3-chloro-4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline (PubChem CID 9069299) has the molecular formula C15H12ClN3O4 and a molecular weight of 333.73 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline
PubChem CID9069299
Molecular FormulaC15H12ClN3O4
Molecular Weight333.73 g/mol
Exact Mass333.05
IUPAC Name3-chloro-4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline
SMILESCc1ccc(N/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)cc1Cl
InChIInChI=1S/C15H12ClN3O4/c1-9-2-3-11(5-12(9)16)18-17-7-10-4-14-15(23-8-22-14)6-13(10)19(20)21/h2-7,18H,8H2,1H3/b17-7-
InChIKeySJIIJFGHNUKLSH-IDUWFGFVSA-N
XLogP3.73
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 53.73
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

4,6-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-2-amine
CID 2848654
3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methylaniline
CID 18269387
4-[[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-nitrophenol
CID 136704830
4-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
CID 1349898
4-chloro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
CID 6894032
3-chloro-N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110506565
3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6140040
1-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-phenylthiourea
CID 6175262
3,4-dichloro-N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]aniline
CID 9058963
2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6177337
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide
CID 4626627
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline?
The IUPAC name of 3-chloro-4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline (CID 9069299) is 3-chloro-4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline.
What is the SMILES notation for 3-chloro-4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline?
The canonical SMILES for 3-chloro-4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline is Cc1ccc(N/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline?
The InChIKey is SJIIJFGHNUKLSH-IDUWFGFVSA-N. The full InChI is InChI=1S/C15H12ClN3O4/c1-9-2-3-11(5-12(9)16)18-17-7-10-4-14-15(23-8-22-14)6-13(10)19(20)21/h2-7,18H,8H2,1H3/b17-7-.
What are the key properties of 3-chloro-4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline?
3-chloro-4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline has a molecular weight of 333.73 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline is sourced from PubChem (CID 9069299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).