3,4-dichloro-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]aniline

C12H11Cl2N3 — CID 135675922

IUPAC3,4-dichloro-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]aniline
SMILESC/C(=N\Nc1ccc(Cl)c(Cl)c1)c1ccc[nH]1
InChIInChI=1S/C12H11Cl2N3/c1-8(12-3-2-6-15-12)16-17-9-4-5-10(13)11(14)7-9/h2-7,15,17H,1H3/b16-8+
InChIKeyBUQDBRYFNAADCQ-LZYBPNLTSA-N
MW268.15 g/mol
LogP4.16
Rot. Bonds3

About 3,4-dichloro-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]aniline

3,4-dichloro-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]aniline (PubChem CID 135675922) has the molecular formula C12H11Cl2N3 and a molecular weight of 268.15 g/mol. Its IUPAC name is 3,4-dichloro-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]aniline
PubChem CID135675922
Molecular FormulaC12H11Cl2N3
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name3,4-dichloro-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]aniline
SMILESC/C(=N\Nc1ccc(Cl)c(Cl)c1)c1ccc[nH]1
InChIInChI=1S/C12H11Cl2N3/c1-8(12-3-2-6-15-12)16-17-9-4-5-10(13)11(14)7-9/h2-7,15,17H,1H3/b16-8+
InChIKeyBUQDBRYFNAADCQ-LZYBPNLTSA-N
XLogP4.16
TPSA40.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2E)-2-[1-(1H-pyrrol-2-yl)ethylidene]hydrazinyl]benzoic acid
CID 135775253
N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-1H-benzimidazol-2-amine
CID 135558240
3,4-dichloro-N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]aniline
CID 91183805
4-[(Z)-N-(3,4-dichloroanilino)-C-methylcarbonimidoyl]-N-methylbenzenesulfonamide
CID 9058961
methyl N-[1-(1H-pyrrol-2-yl)ethylideneamino]carbamodithioate
CID 4284798
(2S)-2-[(2S)-butan-2-yl]-4-[N-(3,4-dichloroanilino)-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one
CID 163420569
3-chloro-4-fluoro-N-[(E)-1-pyridin-2-ylethylideneamino]aniline
CID 7350198
2-chloro-5-[(2Z)-2-[1-(2,5-dichlorophenyl)ethylidene]hydrazinyl]benzoic acid
CID 6300123
N-(3,4-dichlorophenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 110692742
2-[(Z)-3-(1H-pyrrol-2-yl)but-2-en-2-yl]-1H-pyrrole
CID 132819412
4-amino-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide
CID 135797119
3-chloro-N-[1-(2,4-dichlorophenyl)ethylideneamino]aniline
CID 3541372

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]aniline?
The IUPAC name of 3,4-dichloro-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]aniline (CID 135675922) is 3,4-dichloro-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]aniline.
What is the SMILES notation for 3,4-dichloro-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]aniline?
The canonical SMILES for 3,4-dichloro-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]aniline is C/C(=N\Nc1ccc(Cl)c(Cl)c1)c1ccc[nH]1.
What is the InChIKey of 3,4-dichloro-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]aniline?
The InChIKey is BUQDBRYFNAADCQ-LZYBPNLTSA-N. The full InChI is InChI=1S/C12H11Cl2N3/c1-8(12-3-2-6-15-12)16-17-9-4-5-10(13)11(14)7-9/h2-7,15,17H,1H3/b16-8+.
What are the key properties of 3,4-dichloro-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]aniline?
3,4-dichloro-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]aniline has a molecular weight of 268.15 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]aniline is sourced from PubChem (CID 135675922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).