4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide

C17H12ClN3O6 — CID 9206851

IUPAC4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClN3O6/c18-12-4-1-10(2-5-12)17(23)20-19-16(22)6-3-11-7-14-15(27-9-26-14)8-13(11)21(24)25/h1-8H,9H2,(H,19,22)(H,20,23)/b6-3+
InChIKeyCZDJKXOCQQTSIY-ZZXKWVIFSA-N
MW389.75 g/mol
LogP2.45
Rot. Bonds4

About 4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide

4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide (PubChem CID 9206851) has the molecular formula C17H12ClN3O6 and a molecular weight of 389.75 g/mol. Its IUPAC name is 4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
PubChem CID9206851
Molecular FormulaC17H12ClN3O6
Molecular Weight389.75 g/mol
Exact Mass389.04
IUPAC Name4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClN3O6/c18-12-4-1-10(2-5-12)17(23)20-19-16(22)6-3-11-7-14-15(27-9-26-14)8-13(11)21(24)25/h1-8H,9H2,(H,19,22)(H,20,23)/b6-3+
InChIKeyCZDJKXOCQQTSIY-ZZXKWVIFSA-N
XLogP2.45
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.75
LogP ≤ 52.45
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

2-methyl-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]furan-3-carbohydrazide
CID 9326477
(E)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9269419
(E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9207805
(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9210128
(E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9209740
1-cyclopentyl-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea
CID 9147520
4-chloro-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]benzohydrazide
CID 6133133
(E)-1-(3-hydroxyphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 19562768
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
CID 93045200
dimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 27667592
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560815

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide?
The IUPAC name of 4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide (CID 9206851) is 4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide.
What is the SMILES notation for 4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide?
The canonical SMILES for 4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide is O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide?
The InChIKey is CZDJKXOCQQTSIY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H12ClN3O6/c18-12-4-1-10(2-5-12)17(23)20-19-16(22)6-3-11-7-14-15(27-9-26-14)8-13(11)21(24)25/h1-8H,9H2,(H,19,22)(H,20,23)/b6-3+.
What are the key properties of 4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide?
4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide has a molecular weight of 389.75 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide is sourced from PubChem (CID 9206851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).