3-iodo-4-methoxy-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide

C17H14IN3O5 — CID 17176085

IUPAC3-iodo-4-methoxy-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1I
InChIInChI=1S/C17H14IN3O5/c1-26-15-7-6-12(10-14(15)18)17(23)20-19-16(22)8-5-11-3-2-4-13(9-11)21(24)25/h2-10H,1H3,(H,19,22)(H,20,23)/b8-5+
InChIKeyOWBPALUIFCITEC-VMPITWQZSA-N
MW467.22 g/mol
LogP2.68
Rot. Bonds5

About 3-iodo-4-methoxy-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide

3-iodo-4-methoxy-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide (PubChem CID 17176085) has the molecular formula C17H14IN3O5 and a molecular weight of 467.22 g/mol. Its IUPAC name is 3-iodo-4-methoxy-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide.

Molecular Properties

Compound Name3-iodo-4-methoxy-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide
PubChem CID17176085
Molecular FormulaC17H14IN3O5
Molecular Weight467.22 g/mol
Exact Mass467.00
IUPAC Name3-iodo-4-methoxy-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1I
InChIInChI=1S/C17H14IN3O5/c1-26-15-7-6-12(10-14(15)18)17(23)20-19-16(22)8-5-11-3-2-4-13(9-11)21(24)25/h2-10H,1H3,(H,19,22)(H,20,23)/b8-5+
InChIKeyOWBPALUIFCITEC-VMPITWQZSA-N
XLogP2.68
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.22
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

3-iodo-4-methoxy-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 6118091
N'-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 26534157
3-(dimethylamino)-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 30485890
3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide
CID 3738377
N'-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 9334106
(E)-N'-[2-(2-methoxyphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide
CID 7943372
N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 8713168
N-[2-methoxy-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide
CID 56823289
(E)-N-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17101982
N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-nitrobenzohydrazide
CID 9314822
N'-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 9033820
3-bromo-4-methoxy-N'-(3-nitrobenzoyl)benzohydrazide
CID 4654337

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methoxy-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide?
The IUPAC name of 3-iodo-4-methoxy-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide (CID 17176085) is 3-iodo-4-methoxy-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide.
What is the SMILES notation for 3-iodo-4-methoxy-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide?
The canonical SMILES for 3-iodo-4-methoxy-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide is COc1ccc(C(=O)NNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1I.
What is the InChIKey of 3-iodo-4-methoxy-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide?
The InChIKey is OWBPALUIFCITEC-VMPITWQZSA-N. The full InChI is InChI=1S/C17H14IN3O5/c1-26-15-7-6-12(10-14(15)18)17(23)20-19-16(22)8-5-11-3-2-4-13(9-11)21(24)25/h2-10H,1H3,(H,19,22)(H,20,23)/b8-5+.
What are the key properties of 3-iodo-4-methoxy-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide?
3-iodo-4-methoxy-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide has a molecular weight of 467.22 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methoxy-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide is sourced from PubChem (CID 17176085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).