N-[(E)-(2-chloro-1H-indol-3-yl)methylideneamino]-2-nitroaniline

C15H11ClN4O2 — CID 135580611

IUPACN-[(E)-(2-chloro-1H-indol-3-yl)methylideneamino]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1N/N=C/c1c(Cl)[nH]c2ccccc12
InChIInChI=1S/C15H11ClN4O2/c16-15-11(10-5-1-2-6-12(10)18-15)9-17-19-13-7-3-4-8-14(13)20(21)22/h1-9,18-19H/b17-9+
InChIKeyJPDFUQLGNIUXNO-RQZCQDPDSA-N
MW314.73 g/mol
LogP4.18
Rot. Bonds4

About N-[(E)-(2-chloro-1H-indol-3-yl)methylideneamino]-2-nitroaniline

N-[(E)-(2-chloro-1H-indol-3-yl)methylideneamino]-2-nitroaniline (PubChem CID 135580611) has the molecular formula C15H11ClN4O2 and a molecular weight of 314.73 g/mol. Its IUPAC name is N-[(E)-(2-chloro-1H-indol-3-yl)methylideneamino]-2-nitroaniline.

Molecular Properties

Compound NameN-[(E)-(2-chloro-1H-indol-3-yl)methylideneamino]-2-nitroaniline
PubChem CID135580611
Molecular FormulaC15H11ClN4O2
Molecular Weight314.73 g/mol
Exact Mass314.06
IUPAC NameN-[(E)-(2-chloro-1H-indol-3-yl)methylideneamino]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1N/N=C/c1c(Cl)[nH]c2ccccc12
InChIInChI=1S/C15H11ClN4O2/c16-15-11(10-5-1-2-6-12(10)18-15)9-17-19-13-7-3-4-8-14(13)20(21)22/h1-9,18-19H/b17-9+
InChIKeyJPDFUQLGNIUXNO-RQZCQDPDSA-N
XLogP4.18
TPSA83.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 54.18
H-Bond Donors ≤ 52
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

4-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4990748
2-nitro-N-[(E)-[(2Z)-2-[(2-nitrophenyl)hydrazinylidene]ethylidene]amino]aniline
CID 27137964
2-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]aniline
CID 135620066
N-(2-methoxyphenyl)-4-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135851258
N-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-2-nitroaniline
CID 8825958
2-chloro-N-[(2-methyl-1H-indol-3-yl)methylideneamino]aniline
CID 3656134
4-chloro-2-nitro-6-[(Z)-[(2-nitrophenyl)hydrazinylidene]methyl]phenolate
CID 7415322
2,4-dichloro-6-[[(2-nitrophenyl)hydrazinylidene]methyl]phenol
CID 3698846
N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-nitrobenzamide
CID 136899350
1-(2-methyl-1H-indol-3-yl)-N-(2-nitrophenyl)methanimine
CID 3284671
N-(4-chlorophenyl)-2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 135490317
N-[(E)-1H-indol-3-ylmethylideneamino]-2,4-dinitroaniline
CID 135411855

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-1H-indol-3-yl)methylideneamino]-2-nitroaniline?
The IUPAC name of N-[(E)-(2-chloro-1H-indol-3-yl)methylideneamino]-2-nitroaniline (CID 135580611) is N-[(E)-(2-chloro-1H-indol-3-yl)methylideneamino]-2-nitroaniline.
What is the SMILES notation for N-[(E)-(2-chloro-1H-indol-3-yl)methylideneamino]-2-nitroaniline?
The canonical SMILES for N-[(E)-(2-chloro-1H-indol-3-yl)methylideneamino]-2-nitroaniline is O=[N+]([O-])c1ccccc1N/N=C/c1c(Cl)[nH]c2ccccc12.
What is the InChIKey of N-[(E)-(2-chloro-1H-indol-3-yl)methylideneamino]-2-nitroaniline?
The InChIKey is JPDFUQLGNIUXNO-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H11ClN4O2/c16-15-11(10-5-1-2-6-12(10)18-15)9-17-19-13-7-3-4-8-14(13)20(21)22/h1-9,18-19H/b17-9+.
What are the key properties of N-[(E)-(2-chloro-1H-indol-3-yl)methylideneamino]-2-nitroaniline?
N-[(E)-(2-chloro-1H-indol-3-yl)methylideneamino]-2-nitroaniline has a molecular weight of 314.73 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-1H-indol-3-yl)methylideneamino]-2-nitroaniline is sourced from PubChem (CID 135580611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).