(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide

C13H10BrN3O4 — CID 91675716

IUPAC(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide
SMILESNNC(=O)/C=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H10BrN3O4/c14-8-1-4-10(11(7-8)17(19)20)12-5-2-9(21-12)3-6-13(18)16-15/h1-7H,15H2,(H,16,18)/b6-3+
InChIKeyCDTOJKDAOJSZGM-ZZXKWVIFSA-N
MW352.14 g/mol
LogP2.62
Rot. Bonds4

About (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide

(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide (PubChem CID 91675716) has the molecular formula C13H10BrN3O4 and a molecular weight of 352.14 g/mol. Its IUPAC name is (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide
PubChem CID91675716
Molecular FormulaC13H10BrN3O4
Molecular Weight352.14 g/mol
Exact Mass350.99
IUPAC Name(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide
SMILESNNC(=O)/C=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H10BrN3O4/c14-8-1-4-10(11(7-8)17(19)20)12-5-2-9(21-12)3-6-13(18)16-15/h1-7H,15H2,(H,16,18)/b6-3+
InChIKeyCDTOJKDAOJSZGM-ZZXKWVIFSA-N
XLogP2.62
TPSA111.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide
CID 91675713
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enoyl chloride
CID 91675715
5-(4-bromo-2-nitrophenyl)furan-2-carbohydrazide
CID 95911264
(E)-N-(3-bromophenyl)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 51057414
(E)-3-[5-(2,4-dibromophenyl)furan-2-yl]-N-hydroxyprop-2-enamide
CID 91678298
[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino] acetate
CID 91674114
(E)-N-carbamothioyl-3-[5-(2,4-dibromophenyl)furan-2-yl]prop-2-enamide
CID 132591109
(E)-N-hydroxy-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 91678271
3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid
CID 53395882
(2R)-N-[(Z)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126153717
N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060929
prop-2-enyl 5-(4-bromo-2-nitrophenyl)furan-2-carboxylate
CID 91674178

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide?
The IUPAC name of (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide (CID 91675716) is (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide is NNC(=O)/C=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1.
What is the InChIKey of (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide?
The InChIKey is CDTOJKDAOJSZGM-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H10BrN3O4/c14-8-1-4-10(11(7-8)17(19)20)12-5-2-9(21-12)3-6-13(18)16-15/h1-7H,15H2,(H,16,18)/b6-3+.
What are the key properties of (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide?
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide has a molecular weight of 352.14 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide is sourced from PubChem (CID 91675716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).