2-methyl-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]furan-3-carbohydrazide

C16H13N3O7 — CID 9326477

IUPAC2-methyl-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]furan-3-carbohydrazide
SMILESCc1occc1C(=O)NNC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H13N3O7/c1-9-11(4-5-24-9)16(21)18-17-15(20)3-2-10-6-13-14(26-8-25-13)7-12(10)19(22)23/h2-7H,8H2,1H3,(H,17,20)(H,18,21)/b3-2+
InChIKeyBPPPHYUOMUAJGG-NSCUHMNNSA-N
MW359.29 g/mol
LogP1.70
Rot. Bonds4

About 2-methyl-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]furan-3-carbohydrazide

2-methyl-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]furan-3-carbohydrazide (PubChem CID 9326477) has the molecular formula C16H13N3O7 and a molecular weight of 359.29 g/mol. Its IUPAC name is 2-methyl-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]furan-3-carbohydrazide.

Molecular Properties

Compound Name2-methyl-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]furan-3-carbohydrazide
PubChem CID9326477
Molecular FormulaC16H13N3O7
Molecular Weight359.29 g/mol
Exact Mass359.08
IUPAC Name2-methyl-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]furan-3-carbohydrazide
SMILESCc1occc1C(=O)NNC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H13N3O7/c1-9-11(4-5-24-9)16(21)18-17-15(20)3-2-10-6-13-14(26-8-25-13)7-12(10)19(22)23/h2-7H,8H2,1H3,(H,17,20)(H,18,21)/b3-2+
InChIKeyBPPPHYUOMUAJGG-NSCUHMNNSA-N
XLogP1.70
TPSA132.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 9206851
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-methylfuran-3-carbohydrazide
CID 9472746
methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
CID 93045200
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9210128
(E)-N-(furan-2-ylmethyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9034422
1-cyclopentyl-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea
CID 9147520
(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9191928
(E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9207805
methyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate
CID 24659357
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea
CID 11937196
2-[methyl-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetic acid
CID 69443624

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]furan-3-carbohydrazide?
The IUPAC name of 2-methyl-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]furan-3-carbohydrazide (CID 9326477) is 2-methyl-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]furan-3-carbohydrazide.
What is the SMILES notation for 2-methyl-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]furan-3-carbohydrazide?
The canonical SMILES for 2-methyl-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]furan-3-carbohydrazide is Cc1occc1C(=O)NNC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 2-methyl-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]furan-3-carbohydrazide?
The InChIKey is BPPPHYUOMUAJGG-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H13N3O7/c1-9-11(4-5-24-9)16(21)18-17-15(20)3-2-10-6-13-14(26-8-25-13)7-12(10)19(22)23/h2-7H,8H2,1H3,(H,17,20)(H,18,21)/b3-2+.
What are the key properties of 2-methyl-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]furan-3-carbohydrazide?
2-methyl-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]furan-3-carbohydrazide has a molecular weight of 359.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]furan-3-carbohydrazide is sourced from PubChem (CID 9326477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).