3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methoxyaniline

C14H11Cl2N3O3 — CID 110505397

IUPAC3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methoxyaniline
SMILESCOc1ccc(N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C14H11Cl2N3O3/c1-22-14-5-3-10(7-12(14)16)18-17-8-9-2-4-11(15)13(6-9)19(20)21/h2-8,18H,1H3/b17-8+
InChIKeyKYWCBMOBKHKDIX-CAOOACKPSA-N
MW340.17 g/mol
LogP4.36
Rot. Bonds5

About 3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methoxyaniline

3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methoxyaniline (PubChem CID 110505397) has the molecular formula C14H11Cl2N3O3 and a molecular weight of 340.17 g/mol. Its IUPAC name is 3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methoxyaniline.

Molecular Properties

Compound Name3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methoxyaniline
PubChem CID110505397
Molecular FormulaC14H11Cl2N3O3
Molecular Weight340.17 g/mol
Exact Mass339.02
IUPAC Name3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methoxyaniline
SMILESCOc1ccc(N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C14H11Cl2N3O3/c1-22-14-5-3-10(7-12(14)16)18-17-8-9-2-4-11(15)13(6-9)19(20)21/h2-8,18H,1H3/b17-8+
InChIKeyKYWCBMOBKHKDIX-CAOOACKPSA-N
XLogP4.36
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methylaniline
CID 18269387
3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]aniline
CID 84924393
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]aniline
CID 13399292
3,4-dichloro-N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]aniline
CID 9058963
2-chloro-4-[(E)-[(3-chloro-4-methoxyphenyl)hydrazinylidene]methyl]phenol
CID 136712103
4-[(E)-[(3-chloro-4-methoxyphenyl)hydrazinylidene]methyl]phenol
CID 136712094
1-(4-chloro-3-nitrophenyl)-N-(3,4-dimethoxyphenyl)methanimine
CID 758987
methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate
CID 909430
4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135622238
3-chloro-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110505280
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990
3-chloro-4-methyl-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506546

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methoxyaniline?
The IUPAC name of 3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methoxyaniline (CID 110505397) is 3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methoxyaniline.
What is the SMILES notation for 3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methoxyaniline?
The canonical SMILES for 3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methoxyaniline is COc1ccc(N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methoxyaniline?
The InChIKey is KYWCBMOBKHKDIX-CAOOACKPSA-N. The full InChI is InChI=1S/C14H11Cl2N3O3/c1-22-14-5-3-10(7-12(14)16)18-17-8-9-2-4-11(15)13(6-9)19(20)21/h2-8,18H,1H3/b17-8+.
What are the key properties of 3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methoxyaniline?
3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methoxyaniline has a molecular weight of 340.17 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methoxyaniline is sourced from PubChem (CID 110505397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).