2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile

C14H10ClN3O3 — CID 1276399

IUPAC2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile
SMILESCc1oc(N=Cc2ccc(Cl)c([N+](=O)[O-])c2)c(C#N)c1C
InChIInChI=1S/C14H10ClN3O3/c1-8-9(2)21-14(11(8)6-16)17-7-10-3-4-12(15)13(5-10)18(19)20/h3-5,7H,1-2H3
InChIKeyLZHXTZAVKJBUOV-UHFFFAOYSA-N
MW303.71 g/mol
LogP4.08
Rot. Bonds3

About 2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile

2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile (PubChem CID 1276399) has the molecular formula C14H10ClN3O3 and a molecular weight of 303.71 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile
PubChem CID1276399
Molecular FormulaC14H10ClN3O3
Molecular Weight303.71 g/mol
Exact Mass303.04
IUPAC Name2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile
SMILESCc1oc(N=Cc2ccc(Cl)c([N+](=O)[O-])c2)c(C#N)c1C
InChIInChI=1S/C14H10ClN3O3/c1-8-9(2)21-14(11(8)6-16)17-7-10-3-4-12(15)13(5-10)18(19)20/h3-5,7H,1-2H3
InChIKeyLZHXTZAVKJBUOV-UHFFFAOYSA-N
XLogP4.08
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 54.08
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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Related Compounds

N-(3-chloro-2-methylphenyl)-1-(4-chloro-3-nitrophenyl)methanimine
CID 693294
1-(4-chloro-3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanimine
CID 913562
2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile
CID 126166181
2-[(4-chloro-3-nitrophenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 904192
1-(4-chloro-3-nitrophenyl)-N-(3,4-dichlorophenyl)methanimine
CID 757863
3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methylaniline
CID 18269387
1-(4-chloro-3-nitrophenyl)-N-(4-phenylphenyl)methanimine
CID 21240098
1-(4-chloro-3-nitrophenyl)-N-(3,4-dimethoxyphenyl)methanimine
CID 758987
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-methylaniline
CID 9014699
2-chloro-N-(3-cyano-4,5-dimethylfuran-2-yl)-5-nitrobenzamide
CID 108740165
1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene
CID 125465323
4,5-dimethyl-2-(1H-pyrrol-2-ylmethylideneamino)furan-3-carbonitrile
CID 137124526

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile?
The IUPAC name of 2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile (CID 1276399) is 2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile.
What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile?
The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile is Cc1oc(N=Cc2ccc(Cl)c([N+](=O)[O-])c2)c(C#N)c1C.
What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile?
The InChIKey is LZHXTZAVKJBUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O3/c1-8-9(2)21-14(11(8)6-16)17-7-10-3-4-12(15)13(5-10)18(19)20/h3-5,7H,1-2H3.
What are the key properties of 2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile?
2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile has a molecular weight of 303.71 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrophenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile is sourced from PubChem (CID 1276399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).