methyl 2-acetamido-4-(hydrazinecarbonyl)benzoate

C11H13N3O4 — CID 67050072

IUPACmethyl 2-acetamido-4-(hydrazinecarbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)NN)cc1NC(C)=O
InChIInChI=1S/C11H13N3O4/c1-6(15)13-9-5-7(10(16)14-12)3-4-8(9)11(17)18-2/h3-5H,12H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyBNEGIWJJXNWGDX-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.04
Rot. Bonds3

About methyl 2-acetamido-4-(hydrazinecarbonyl)benzoate

methyl 2-acetamido-4-(hydrazinecarbonyl)benzoate (PubChem CID 67050072) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 2-acetamido-4-(hydrazinecarbonyl)benzoate.

Molecular Properties

Compound Namemethyl 2-acetamido-4-(hydrazinecarbonyl)benzoate
PubChem CID67050072
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Namemethyl 2-acetamido-4-(hydrazinecarbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)NN)cc1NC(C)=O
InChIInChI=1S/C11H13N3O4/c1-6(15)13-9-5-7(10(16)14-12)3-4-8(9)11(17)18-2/h3-5H,12H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyBNEGIWJJXNWGDX-UHFFFAOYSA-N
XLogP0.04
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(hydrazinecarbonyl)-2-methylbenzoate
CID 162059999
methyl 2-chloro-4-(hydrazinecarbonyl)benzoate
CID 67050317
2-acetamido-4-methoxycarbonylbenzoic acid
CID 131862461
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
methyl 2-acetamido-4-[[(Z)-octadec-9-enyl]carbamoyl]benzoate
CID 139893159
dimethyl 2-[(3,4-dimethylbenzoyl)amino]benzene-1,4-dicarboxylate
CID 4228000
dimethyl 2-(3-oxobutylcarbamoylamino)benzene-1,4-dicarboxylate
CID 108895118
methyl 2-acetamido-4-(iodooxymethyl)benzoate
CID 59363425
dimethyl 4-acetamidobenzene-1,3-dicarboxylate
CID 2802943
dimethyl 2-(1H-pyrrole-3-carbonylamino)benzene-1,4-dicarboxylate
CID 110691213
2-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoic acid
CID 7209741
methyl 3-(hydrazinecarbonyl)benzoate;hydrochloride
CID 122507435

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-4-(hydrazinecarbonyl)benzoate?
The IUPAC name of methyl 2-acetamido-4-(hydrazinecarbonyl)benzoate (CID 67050072) is methyl 2-acetamido-4-(hydrazinecarbonyl)benzoate.
What is the SMILES notation for methyl 2-acetamido-4-(hydrazinecarbonyl)benzoate?
The canonical SMILES for methyl 2-acetamido-4-(hydrazinecarbonyl)benzoate is COC(=O)c1ccc(C(=O)NN)cc1NC(C)=O.
What is the InChIKey of methyl 2-acetamido-4-(hydrazinecarbonyl)benzoate?
The InChIKey is BNEGIWJJXNWGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-6(15)13-9-5-7(10(16)14-12)3-4-8(9)11(17)18-2/h3-5H,12H2,1-2H3,(H,13,15)(H,14,16).
What are the key properties of methyl 2-acetamido-4-(hydrazinecarbonyl)benzoate?
methyl 2-acetamido-4-(hydrazinecarbonyl)benzoate has a molecular weight of 251.24 g/mol, XLogP of 0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-4-(hydrazinecarbonyl)benzoate is sourced from PubChem (CID 67050072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).