4-methyl-N'-(3-methylbutanoyl)-3-nitrobenzohydrazide

C13H17N3O4 — CID 46653048

IUPAC4-methyl-N'-(3-methylbutanoyl)-3-nitrobenzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)CC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-8(2)6-12(17)14-15-13(18)10-5-4-9(3)11(7-10)16(19)20/h4-5,7-8H,6H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyMMXQRPKWNIZPSO-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.71
Rot. Bonds4

About 4-methyl-N'-(3-methylbutanoyl)-3-nitrobenzohydrazide

4-methyl-N'-(3-methylbutanoyl)-3-nitrobenzohydrazide (PubChem CID 46653048) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-methyl-N'-(3-methylbutanoyl)-3-nitrobenzohydrazide.

Molecular Properties

Compound Name4-methyl-N'-(3-methylbutanoyl)-3-nitrobenzohydrazide
PubChem CID46653048
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-methyl-N'-(3-methylbutanoyl)-3-nitrobenzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)CC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-8(2)6-12(17)14-15-13(18)10-5-4-9(3)11(7-10)16(19)20/h4-5,7-8H,6H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyMMXQRPKWNIZPSO-UHFFFAOYSA-N
XLogP1.71
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3-methylbutanoyl)-3-nitrobenzohydrazide
CID 9333812
N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486
N'-(4-ethoxybenzoyl)-4-methyl-3-nitrobenzohydrazide
CID 26187335
N-(1-chloropropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114299444
N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide
CID 79252457
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
1-(4-methyl-3-nitrophenyl)butane-1,3-dione
CID 43114764
4-methyl-N-[2-methyl-3-(methylamino)propyl]-3-nitrobenzamide
CID 81486705
N'-(4-methyl-3-nitrobenzoyl)thiophene-2-carbohydrazide
CID 3316001
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide
CID 5112542

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N'-(3-methylbutanoyl)-3-nitrobenzohydrazide?
The IUPAC name of 4-methyl-N'-(3-methylbutanoyl)-3-nitrobenzohydrazide (CID 46653048) is 4-methyl-N'-(3-methylbutanoyl)-3-nitrobenzohydrazide.
What is the SMILES notation for 4-methyl-N'-(3-methylbutanoyl)-3-nitrobenzohydrazide?
The canonical SMILES for 4-methyl-N'-(3-methylbutanoyl)-3-nitrobenzohydrazide is Cc1ccc(C(=O)NNC(=O)CC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N'-(3-methylbutanoyl)-3-nitrobenzohydrazide?
The InChIKey is MMXQRPKWNIZPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8(2)6-12(17)14-15-13(18)10-5-4-9(3)11(7-10)16(19)20/h4-5,7-8H,6H2,1-3H3,(H,14,17)(H,15,18).
What are the key properties of 4-methyl-N'-(3-methylbutanoyl)-3-nitrobenzohydrazide?
4-methyl-N'-(3-methylbutanoyl)-3-nitrobenzohydrazide has a molecular weight of 279.30 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-(3-methylbutanoyl)-3-nitrobenzohydrazide is sourced from PubChem (CID 46653048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).