1-butyl-2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-diphenylpyrrole-3-carbonitrile

C28H23ClN4O2 — CID 3770225

IUPAC1-butyl-2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-diphenylpyrrole-3-carbonitrile
SMILESCCCCn1c(N=Cc2ccc(Cl)c([N+](=O)[O-])c2)c(C#N)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C28H23ClN4O2/c1-2-3-16-32-27(22-12-8-5-9-13-22)26(21-10-6-4-7-11-21)23(18-30)28(32)31-19-20-14-15-24(29)25(17-20)33(34)35/h4-15,17,19H,2-3,16H2,1H3
InChIKeyPZTPLMZAIIAXBX-UHFFFAOYSA-N
MW482.97 g/mol
LogP7.81
Rot. Bonds8

About 1-butyl-2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-diphenylpyrrole-3-carbonitrile

1-butyl-2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-diphenylpyrrole-3-carbonitrile (PubChem CID 3770225) has the molecular formula C28H23ClN4O2 and a molecular weight of 482.97 g/mol. Its IUPAC name is 1-butyl-2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-diphenylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-diphenylpyrrole-3-carbonitrile
PubChem CID3770225
Molecular FormulaC28H23ClN4O2
Molecular Weight482.97 g/mol
Exact Mass482.15
IUPAC Name1-butyl-2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-diphenylpyrrole-3-carbonitrile
SMILESCCCCn1c(N=Cc2ccc(Cl)c([N+](=O)[O-])c2)c(C#N)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C28H23ClN4O2/c1-2-3-16-32-27(22-12-8-5-9-13-22)26(21-10-6-4-7-11-21)23(18-30)28(32)31-19-20-14-15-24(29)25(17-20)33(34)35/h4-15,17,19H,2-3,16H2,1H3
InChIKeyPZTPLMZAIIAXBX-UHFFFAOYSA-N
XLogP7.81
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.97
LogP ≤ 57.81
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-diphenylpyrrole-3-carbonitrile?
The IUPAC name of 1-butyl-2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-diphenylpyrrole-3-carbonitrile (CID 3770225) is 1-butyl-2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-diphenylpyrrole-3-carbonitrile.
What is the SMILES notation for 1-butyl-2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-diphenylpyrrole-3-carbonitrile?
The canonical SMILES for 1-butyl-2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-diphenylpyrrole-3-carbonitrile is CCCCn1c(N=Cc2ccc(Cl)c([N+](=O)[O-])c2)c(C#N)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-butyl-2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-diphenylpyrrole-3-carbonitrile?
The InChIKey is PZTPLMZAIIAXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O2/c1-2-3-16-32-27(22-12-8-5-9-13-22)26(21-10-6-4-7-11-21)23(18-30)28(32)31-19-20-14-15-24(29)25(17-20)33(34)35/h4-15,17,19H,2-3,16H2,1H3.
What are the key properties of 1-butyl-2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-diphenylpyrrole-3-carbonitrile?
1-butyl-2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-diphenylpyrrole-3-carbonitrile has a molecular weight of 482.97 g/mol, XLogP of 7.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-diphenylpyrrole-3-carbonitrile is sourced from PubChem (CID 3770225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).