ethyl 4-amino-1H-1,5-benzodiazepine-3-carboxylate

C12H13N3O2 — CID 135429894

IUPACethyl 4-amino-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=CNc2ccccc2N=C1N
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)8-7-14-9-5-3-4-6-10(9)15-11(8)13/h3-7,14H,2H2,1H3,(H2,13,15)
InChIKeyJQUOUDGGGAKTDU-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.55
Rot. Bonds2

About ethyl 4-amino-1H-1,5-benzodiazepine-3-carboxylate

ethyl 4-amino-1H-1,5-benzodiazepine-3-carboxylate (PubChem CID 135429894) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl 4-amino-1H-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-1H-1,5-benzodiazepine-3-carboxylate
PubChem CID135429894
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Nameethyl 4-amino-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=CNc2ccccc2N=C1N
InChIInChI=1S/C12H13N3O2/c1-2-17-12(16)8-7-14-9-5-3-4-6-10(9)15-11(8)13/h3-7,14H,2H2,1H3,(H2,13,15)
InChIKeyJQUOUDGGGAKTDU-UHFFFAOYSA-N
XLogP1.55
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 4-amino-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate
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ethyl 4-(3-acetamidopropanoylamino)-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate
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(3-Amino-2-ethoxycarbonylprop-2-enimidoyl)-(4-fluorophenyl)azanium
CID 148098370
ethyl 3-amino-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enoate
CID 148098371
ethyl (E)-3-amino-2-[N'-(2,4-difluorophenyl)carbamimidoyl]prop-2-enoate
CID 169172916
Ethyl 2-anilinomethylenepropionate
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Ethyl 5-amino-4-anilino-2-iminopyrrole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1H-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 4-amino-1H-1,5-benzodiazepine-3-carboxylate (CID 135429894) is ethyl 4-amino-1H-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-1H-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 4-amino-1H-1,5-benzodiazepine-3-carboxylate is CCOC(=O)C1=CNc2ccccc2N=C1N.
What is the InChIKey of ethyl 4-amino-1H-1,5-benzodiazepine-3-carboxylate?
The InChIKey is JQUOUDGGGAKTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-17-12(16)8-7-14-9-5-3-4-6-10(9)15-11(8)13/h3-7,14H,2H2,1H3,(H2,13,15).
What are the key properties of ethyl 4-amino-1H-1,5-benzodiazepine-3-carboxylate?
ethyl 4-amino-1H-1,5-benzodiazepine-3-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1H-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 135429894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).