ethyl 3-[2-(2H-benzotriazole-5-carbonyl)hydrazinyl]-3-oxopropanoate

C12H13N5O4 — CID 6737317

IUPACethyl 3-[2-(2H-benzotriazole-5-carbonyl)hydrazinyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NNC(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C12H13N5O4/c1-2-21-11(19)6-10(18)15-16-12(20)7-3-4-8-9(5-7)14-17-13-8/h3-5H,2,6H2,1H3,(H,15,18)(H,16,20)(H,13,14,17)
InChIKeyWGRAHIAUBPUTAC-UHFFFAOYSA-N
MW291.27 g/mol
LogP-0.33
Rot. Bonds4

About ethyl 3-[2-(2H-benzotriazole-5-carbonyl)hydrazinyl]-3-oxopropanoate

ethyl 3-[2-(2H-benzotriazole-5-carbonyl)hydrazinyl]-3-oxopropanoate (PubChem CID 6737317) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is ethyl 3-[2-(2H-benzotriazole-5-carbonyl)hydrazinyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2-(2H-benzotriazole-5-carbonyl)hydrazinyl]-3-oxopropanoate
PubChem CID6737317
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Nameethyl 3-[2-(2H-benzotriazole-5-carbonyl)hydrazinyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NNC(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C12H13N5O4/c1-2-21-11(19)6-10(18)15-16-12(20)7-3-4-8-9(5-7)14-17-13-8/h3-5H,2,6H2,1H3,(H,15,18)(H,16,20)(H,13,14,17)
InChIKeyWGRAHIAUBPUTAC-UHFFFAOYSA-N
XLogP-0.33
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate
CID 70925636
N-ethoxy-2H-benzotriazole-5-carboxamide
CID 47143794
N'-(4-methoxybenzoyl)-2H-benzotriazole-5-carbohydrazide
CID 24535861
methyl 2H-benzotriazole-5-carboxylate
CID 6409672
N-(3,5-dimethylphenyl)-2H-benzotriazole-5-carboxamide
CID 17477354
ethyl 4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanoate
CID 5119710
N'-[3-methoxy-4-(3-methylbutoxy)benzoyl]-2H-benzotriazole-5-carbohydrazide
CID 24535877
ethyl 4-(2H-benzotriazol-5-yl)but-3-enoate
CID 170796295
N-cyano-2H-benzotriazole-5-carboxamide
CID 79194038
N-[(2R)-2-hydroxypropyl]-2H-benzotriazole-5-carboxamide
CID 83031665
N-[(1S)-1-(4-methylphenyl)propyl]-2H-benzotriazole-5-carboxamide
CID 51562771
N-[3-[[(2S)-butan-2-yl]amino]-3-oxopropyl]-2H-benzotriazole-5-carboxamide
CID 94816425

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2H-benzotriazole-5-carbonyl)hydrazinyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[2-(2H-benzotriazole-5-carbonyl)hydrazinyl]-3-oxopropanoate (CID 6737317) is ethyl 3-[2-(2H-benzotriazole-5-carbonyl)hydrazinyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[2-(2H-benzotriazole-5-carbonyl)hydrazinyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[2-(2H-benzotriazole-5-carbonyl)hydrazinyl]-3-oxopropanoate is CCOC(=O)CC(=O)NNC(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of ethyl 3-[2-(2H-benzotriazole-5-carbonyl)hydrazinyl]-3-oxopropanoate?
The InChIKey is WGRAHIAUBPUTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-2-21-11(19)6-10(18)15-16-12(20)7-3-4-8-9(5-7)14-17-13-8/h3-5H,2,6H2,1H3,(H,15,18)(H,16,20)(H,13,14,17).
What are the key properties of ethyl 3-[2-(2H-benzotriazole-5-carbonyl)hydrazinyl]-3-oxopropanoate?
ethyl 3-[2-(2H-benzotriazole-5-carbonyl)hydrazinyl]-3-oxopropanoate has a molecular weight of 291.27 g/mol, XLogP of -0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2H-benzotriazole-5-carbonyl)hydrazinyl]-3-oxopropanoate is sourced from PubChem (CID 6737317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).