(NE)-N-[[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine

C12H9ClN2O4 — CID 56736970

IUPAC(NE)-N-[[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine
SMILESCc1cc([N+](=O)[O-])c(-c2ccc(/C=N/O)o2)cc1Cl
InChIInChI=1S/C12H9ClN2O4/c1-7-4-11(15(17)18)9(5-10(7)13)12-3-2-8(19-12)6-14-16/h2-6,16H,1H3/b14-6+
InChIKeyYYGZCFLRNGCDSN-MKMNVTDBSA-N
MW280.67 g/mol
LogP3.62
Rot. Bonds3

About (NE)-N-[[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine

(NE)-N-[[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine (PubChem CID 56736970) has the molecular formula C12H9ClN2O4 and a molecular weight of 280.67 g/mol. Its IUPAC name is (NE)-N-[[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine
PubChem CID56736970
Molecular FormulaC12H9ClN2O4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Name(NE)-N-[[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine
SMILESCc1cc([N+](=O)[O-])c(-c2ccc(/C=N/O)o2)cc1Cl
InChIInChI=1S/C12H9ClN2O4/c1-7-4-11(15(17)18)9(5-10(7)13)12-3-2-8(19-12)6-14-16/h2-6,16H,1H3/b14-6+
InChIKeyYYGZCFLRNGCDSN-MKMNVTDBSA-N
XLogP3.62
TPSA88.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 53.62
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine
CID 28875195
2,4,6-trichloro-N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 50885633
N-(3,4-dichlorophenyl)-1-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methanimine
CID 5137705
N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-N-phenylaniline
CID 3980654
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride
CID 90486045
(E)-1-[5-(4-methyl-2-nitrophenyl)furan-2-yl]-N-[(E)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]methanimine
CID 50884135
N-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]hydroxylamine
CID 73164714
N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 3816843
5-(2,4-dimethyl-5-nitrophenyl)furan-2-carbaldehyde
CID 3470512
2-chloro-4-methyl-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 7373569
N-[(E)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
CID 21229319
(4Z)-4-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylidene]-3-methyl-1H-pyrazol-5-one
CID 50883636

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine (CID 56736970) is (NE)-N-[[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine is Cc1cc([N+](=O)[O-])c(-c2ccc(/C=N/O)o2)cc1Cl.
What is the InChIKey of (NE)-N-[[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine?
The InChIKey is YYGZCFLRNGCDSN-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H9ClN2O4/c1-7-4-11(15(17)18)9(5-10(7)13)12-3-2-8(19-12)6-14-16/h2-6,16H,1H3/b14-6+.
What are the key properties of (NE)-N-[[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine?
(NE)-N-[[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine has a molecular weight of 280.67 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 56736970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).