2,4-dimethyl-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide

C19H18N4O6 — CID 9084851

IUPAC2,4-dimethyl-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)c(C)c1
InChIInChI=1S/C19H18N4O6/c1-11-3-5-14(12(2)7-11)19(26)21-20-17(24)9-22-15-8-13(23(27)28)4-6-16(15)29-10-18(22)25/h3-8H,9-10H2,1-2H3,(H,20,24)(H,21,26)
InChIKeyWBYUHFUYBFCXRQ-UHFFFAOYSA-N
MW398.38 g/mol
LogP1.40
Rot. Bonds4

About 2,4-dimethyl-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide

2,4-dimethyl-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide (PubChem CID 9084851) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is 2,4-dimethyl-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide.

Molecular Properties

Compound Name2,4-dimethyl-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide
PubChem CID9084851
Molecular FormulaC19H18N4O6
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name2,4-dimethyl-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)c(C)c1
InChIInChI=1S/C19H18N4O6/c1-11-3-5-14(12(2)7-11)19(26)21-20-17(24)9-22-15-8-13(23(27)28)4-6-16(15)29-10-18(22)25/h3-8H,9-10H2,1-2H3,(H,20,24)(H,21,26)
InChIKeyWBYUHFUYBFCXRQ-UHFFFAOYSA-N
XLogP1.40
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide
CID 9084745
N'-ethyl-N'-(4-methylphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
CID 9092770
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
methyl 4-methyl-3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 9088291
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 31837670
2-(2,3-dimethylphenoxy)-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]propanehydrazide
CID 46520127
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
CID 119204192
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8533458

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide?
The IUPAC name of 2,4-dimethyl-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide (CID 9084851) is 2,4-dimethyl-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide.
What is the SMILES notation for 2,4-dimethyl-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide?
The canonical SMILES for 2,4-dimethyl-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide is Cc1ccc(C(=O)NNC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)c(C)c1.
What is the InChIKey of 2,4-dimethyl-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide?
The InChIKey is WBYUHFUYBFCXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6/c1-11-3-5-14(12(2)7-11)19(26)21-20-17(24)9-22-15-8-13(23(27)28)4-6-16(15)29-10-18(22)25/h3-8H,9-10H2,1-2H3,(H,20,24)(H,21,26).
What are the key properties of 2,4-dimethyl-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide?
2,4-dimethyl-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide has a molecular weight of 398.38 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide is sourced from PubChem (CID 9084851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).