N'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide

C12H13N3O4 — CID 47101061

IUPACN'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide
SMILESCC(C)=CC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O4/c1-8(2)6-11(16)13-14-12(17)9-4-3-5-10(7-9)15(18)19/h3-7H,1-2H3,(H,13,16)(H,14,17)
InChIKeyNLXWEYAJEDMUTB-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.32
Rot. Bonds3

About N'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide

N'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide (PubChem CID 47101061) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is N'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide
PubChem CID47101061
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC NameN'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide
SMILESCC(C)=CC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O4/c1-8(2)6-11(16)13-14-12(17)9-4-3-5-10(7-9)15(18)19/h3-7H,1-2H3,(H,13,16)(H,14,17)
InChIKeyNLXWEYAJEDMUTB-UHFFFAOYSA-N
XLogP1.32
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide
CID 3738377
N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 8713168
N'-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 26534157
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 6133004
N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 3548289
N'-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 9033820
N'-(3-naphthalen-1-ylprop-2-enoyl)-3-nitrobenzohydrazide
CID 5191128
3-(dimethylamino)-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 30485890
N'-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 9334106
N'-(2-bromopropanoyl)-3-nitrobenzohydrazide
CID 3797916
4-chloro-3-nitro-N'-(3-nitrobenzoyl)benzohydrazide
CID 3381280

Frequently Asked Questions

What is the IUPAC name of N'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide?
The IUPAC name of N'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide (CID 47101061) is N'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide.
What is the SMILES notation for N'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide?
The canonical SMILES for N'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide is CC(C)=CC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide?
The InChIKey is NLXWEYAJEDMUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-8(2)6-11(16)13-14-12(17)9-4-3-5-10(7-9)15(18)19/h3-7H,1-2H3,(H,13,16)(H,14,17).
What are the key properties of N'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide?
N'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide has a molecular weight of 263.25 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide is sourced from PubChem (CID 47101061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).