(Z)-2-(1H-1,4-benzodiazepin-2-yl)but-2-enedioic acid;hydrate

C13H12N2O5 — CID 174420386

IUPAC(Z)-2-(1H-1,4-benzodiazepin-2-yl)but-2-enedioic acid;hydrate
SMILESO.O=C(O)/C=C(\C(=O)O)C1=CN=Cc2ccccc2N1
InChIInChI=1S/C13H10N2O4.H2O/c16-12(17)5-9(13(18)19)11-7-14-6-8-3-1-2-4-10(8)15-11;/h1-7,15H,(H,16,17)(H,18,19);1H2/b9-5-;
InChIKeyDKUWUKCVNUOGGC-UYTGOYFPSA-N
MW276.25 g/mol
LogP0.64
Rot. Bonds3

About (Z)-2-(1H-1,4-benzodiazepin-2-yl)but-2-enedioic acid;hydrate

(Z)-2-(1H-1,4-benzodiazepin-2-yl)but-2-enedioic acid;hydrate (PubChem CID 174420386) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is (Z)-2-(1H-1,4-benzodiazepin-2-yl)but-2-enedioic acid;hydrate.

Molecular Properties

Compound Name(Z)-2-(1H-1,4-benzodiazepin-2-yl)but-2-enedioic acid;hydrate
PubChem CID174420386
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name(Z)-2-(1H-1,4-benzodiazepin-2-yl)but-2-enedioic acid;hydrate
SMILESO.O=C(O)/C=C(\C(=O)O)C1=CN=Cc2ccccc2N1
InChIInChI=1S/C13H10N2O4.H2O/c16-12(17)5-9(13(18)19)11-7-14-6-8-3-1-2-4-10(8)15-11;/h1-7,15H,(H,16,17)(H,18,19);1H2/b9-5-;
InChIKeyDKUWUKCVNUOGGC-UYTGOYFPSA-N
XLogP0.64
TPSA130.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-1,4-benzodiazepin-2-yl)-2-phenylacetaldehyde
CID 175050447
1H-1,4-benzodiazepin-2-yl phosphono hydrogen phosphate
CID 174420388
(Z)-2-(4-bromophenyl)but-2-enedioic acid
CID 11777948
1H-1,4-benzodiazepine;phosphoric acid
CID 174831998
(E)-2-imidazo[1,2-b]pyridazin-2-ylbut-2-enedioic acid
CID 141002292
(E)-2-[2-[(E)-1,2-dicarboxyethenyl]quinolin-3-yl]but-2-enedioic acid
CID 150385292
(Z)-4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid
CID 87803480
(E)-4-oxo-2-phenyl-4-sulfanylbut-2-enoic acid
CID 87803476
4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid
CID 57141144
1H-1,4-benzodiazepine;hydrochloride
CID 23317235
CID 174611758
CID 174611758
ethene;(Z)-2-naphthalen-1-ylbut-2-enedioic acid
CID 175176672

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-1,4-benzodiazepin-2-yl)but-2-enedioic acid;hydrate?
The IUPAC name of (Z)-2-(1H-1,4-benzodiazepin-2-yl)but-2-enedioic acid;hydrate (CID 174420386) is (Z)-2-(1H-1,4-benzodiazepin-2-yl)but-2-enedioic acid;hydrate.
What is the SMILES notation for (Z)-2-(1H-1,4-benzodiazepin-2-yl)but-2-enedioic acid;hydrate?
The canonical SMILES for (Z)-2-(1H-1,4-benzodiazepin-2-yl)but-2-enedioic acid;hydrate is O.O=C(O)/C=C(\C(=O)O)C1=CN=Cc2ccccc2N1.
What is the InChIKey of (Z)-2-(1H-1,4-benzodiazepin-2-yl)but-2-enedioic acid;hydrate?
The InChIKey is DKUWUKCVNUOGGC-UYTGOYFPSA-N. The full InChI is InChI=1S/C13H10N2O4.H2O/c16-12(17)5-9(13(18)19)11-7-14-6-8-3-1-2-4-10(8)15-11;/h1-7,15H,(H,16,17)(H,18,19);1H2/b9-5-;.
What are the key properties of (Z)-2-(1H-1,4-benzodiazepin-2-yl)but-2-enedioic acid;hydrate?
(Z)-2-(1H-1,4-benzodiazepin-2-yl)but-2-enedioic acid;hydrate has a molecular weight of 276.25 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-1,4-benzodiazepin-2-yl)but-2-enedioic acid;hydrate is sourced from PubChem (CID 174420386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).