(E)-3-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide

C16H14IN3O4 — CID 91684890

IUPAC(E)-3-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide
SMILESNNC(=O)/C=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1
InChIInChI=1S/C16H14IN3O4/c17-14-9-11(4-8-16(21)19-18)3-7-15(14)24-10-12-1-5-13(6-2-12)20(22)23/h1-9H,10,18H2,(H,19,21)/b8-4+
InChIKeyDGEMTNOKGMCBSD-XBXARRHUSA-N
MW439.21 g/mol
LogP2.78
Rot. Bonds6

About (E)-3-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide

(E)-3-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide (PubChem CID 91684890) has the molecular formula C16H14IN3O4 and a molecular weight of 439.21 g/mol. Its IUPAC name is (E)-3-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide
PubChem CID91684890
Molecular FormulaC16H14IN3O4
Molecular Weight439.21 g/mol
Exact Mass439.00
IUPAC Name(E)-3-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide
SMILESNNC(=O)/C=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1
InChIInChI=1S/C16H14IN3O4/c17-14-9-11(4-8-16(21)19-18)3-7-15(14)24-10-12-1-5-13(6-2-12)20(22)23/h1-9H,10,18H2,(H,19,21)/b8-4+
InChIKeyDGEMTNOKGMCBSD-XBXARRHUSA-N
XLogP2.78
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.21
LogP ≤ 52.78
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91685303
prop-2-enyl (E)-3-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 91684908
(E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-iodophenyl]prop-2-enehydrazide
CID 91684841
methyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684654
(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91685038
5-ethoxy-N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193252
methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684493
3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enehydrazide
CID 131849552
methyl (2S)-2-[(5E)-5-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126115253
ethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate
CID 91684855
(E)-3-(3-iodo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126219154
(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enehydrazide
CID 91684043

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide?
The IUPAC name of (E)-3-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide (CID 91684890) is (E)-3-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide is NNC(=O)/C=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1.
What is the InChIKey of (E)-3-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide?
The InChIKey is DGEMTNOKGMCBSD-XBXARRHUSA-N. The full InChI is InChI=1S/C16H14IN3O4/c17-14-9-11(4-8-16(21)19-18)3-7-15(14)24-10-12-1-5-13(6-2-12)20(22)23/h1-9H,10,18H2,(H,19,21)/b8-4+.
What are the key properties of (E)-3-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide?
(E)-3-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide has a molecular weight of 439.21 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide is sourced from PubChem (CID 91684890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).