(E)-3-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)prop-2-enoic acid;hydrochloride

C12H13ClN2O3 — CID 68907214

IUPAC(E)-3-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)prop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/c1ccc2c(c1)NCCC(=O)N2
InChIInChI=1S/C12H12N2O3.ClH/c15-11-5-6-13-10-7-8(2-4-12(16)17)1-3-9(10)14-11;/h1-4,7,13H,5-6H2,(H,14,15)(H,16,17);1H/b4-2+;
InChIKeyRTRSXMQGRFJBJK-VEELZWTKSA-N
MW268.70 g/mol
LogP1.96
Rot. Bonds2

About (E)-3-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)prop-2-enoic acid;hydrochloride

(E)-3-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)prop-2-enoic acid;hydrochloride (PubChem CID 68907214) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is (E)-3-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-3-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)prop-2-enoic acid;hydrochloride
PubChem CID68907214
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name(E)-3-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)prop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/c1ccc2c(c1)NCCC(=O)N2
InChIInChI=1S/C12H12N2O3.ClH/c15-11-5-6-13-10-7-8(2-4-12(16)17)1-3-9(10)14-11;/h1-4,7,13H,5-6H2,(H,14,15)(H,16,17);1H/b4-2+;
InChIKeyRTRSXMQGRFJBJK-VEELZWTKSA-N
XLogP1.96
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)prop-2-enoic acid;hydrochloride with MolForge

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Related Compounds

3-(2-oxo-1,5-dihydro-4,1-benzoxazepin-7-yl)prop-2-enoic acid
CID 68907532
3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid
CID 169460589
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid
CID 71362115
3-(2,3-dihydro-1H-indol-6-yl)-N,N-dimethylprop-2-enamide
CID 56992949
(E)-3-(2,3-dihydro-1H-indol-6-yl)-N,N-dimethylprop-2-enamide
CID 67642478
3-[4-(3,5-dioxopiperazin-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 77111371
3-[3-methyl-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936213
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid
CID 169460890
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253
(2E,4E)-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)hexa-2,4-dienoic acid
CID 116822529
(E)-3-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-5-yl]prop-2-enoic acid
CID 166786732

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)prop-2-enoic acid;hydrochloride?
The IUPAC name of (E)-3-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)prop-2-enoic acid;hydrochloride (CID 68907214) is (E)-3-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)prop-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-3-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)prop-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-3-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)prop-2-enoic acid;hydrochloride is Cl.O=C(O)/C=C/c1ccc2c(c1)NCCC(=O)N2.
What is the InChIKey of (E)-3-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)prop-2-enoic acid;hydrochloride?
The InChIKey is RTRSXMQGRFJBJK-VEELZWTKSA-N. The full InChI is InChI=1S/C12H12N2O3.ClH/c15-11-5-6-13-10-7-8(2-4-12(16)17)1-3-9(10)14-11;/h1-4,7,13H,5-6H2,(H,14,15)(H,16,17);1H/b4-2+;.
What are the key properties of (E)-3-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)prop-2-enoic acid;hydrochloride?
(E)-3-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)prop-2-enoic acid;hydrochloride has a molecular weight of 268.70 g/mol, XLogP of 1.96, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 68907214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).