N'-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide

C18H17N3O6 — CID 9334106

IUPACN'-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
SMILESCOc1cccc(/C=C/C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c1OC
InChIInChI=1S/C18H17N3O6/c1-26-15-8-4-5-12(17(15)27-2)9-10-16(22)19-20-18(23)13-6-3-7-14(11-13)21(24)25/h3-11H,1-2H3,(H,19,22)(H,20,23)/b10-9+
InChIKeyVAFYBFNWRHFGHI-MDZDMXLPSA-N
MW371.35 g/mol
LogP2.09
Rot. Bonds6

About N'-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide

N'-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide (PubChem CID 9334106) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is N'-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
PubChem CID9334106
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC NameN'-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
SMILESCOc1cccc(/C=C/C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c1OC
InChIInChI=1S/C18H17N3O6/c1-26-15-8-4-5-12(17(15)27-2)9-10-16(22)19-20-18(23)13-6-3-7-14(11-13)21(24)25/h3-11H,1-2H3,(H,19,22)(H,20,23)/b10-9+
InChIKeyVAFYBFNWRHFGHI-MDZDMXLPSA-N
XLogP2.09
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

N'-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 4789480
N'-(3-naphthalen-1-ylprop-2-enoyl)-3-nitrobenzohydrazide
CID 5191128
N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 6133004
N'-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 26534157
(3-nitrophenyl)methyl 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 4600569
3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide
CID 3738377
3-iodo-4-methoxy-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 17176085
N'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide
CID 47101061
N'-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 9033820
3-bromo-4-methoxy-N'-(3-nitrobenzoyl)benzohydrazide
CID 4654337
N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 8713168
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2586739

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide (CID 9334106) is N'-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide is COc1cccc(/C=C/C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c1OC.
What is the InChIKey of N'-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide?
The InChIKey is VAFYBFNWRHFGHI-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-26-15-8-4-5-12(17(15)27-2)9-10-16(22)19-20-18(23)13-6-3-7-14(11-13)21(24)25/h3-11H,1-2H3,(H,19,22)(H,20,23)/b10-9+.
What are the key properties of N'-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide?
N'-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide has a molecular weight of 371.35 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 9334106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).