1H-1,2-benzodiazepine;2,3-dihydroxybutanedioic acid

C13H14N2O6 — CID 175442704

IUPAC1H-1,2-benzodiazepine;2,3-dihydroxybutanedioic acid
SMILESC1=Cc2ccccc2NN=C1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C9H8N2.C4H6O6/c1-2-6-9-8(4-1)5-3-7-10-11-9;5-1(3(7)8)2(6)4(9)10/h1-7,11H;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyFKVPDLSCWYRROL-UHFFFAOYSA-N
MW294.26 g/mol
LogP-0.01
Rot. Bonds3

About 1H-1,2-benzodiazepine;2,3-dihydroxybutanedioic acid

1H-1,2-benzodiazepine;2,3-dihydroxybutanedioic acid (PubChem CID 175442704) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 1H-1,2-benzodiazepine;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name1H-1,2-benzodiazepine;2,3-dihydroxybutanedioic acid
PubChem CID175442704
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name1H-1,2-benzodiazepine;2,3-dihydroxybutanedioic acid
SMILESC1=Cc2ccccc2NN=C1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C9H8N2.C4H6O6/c1-2-6-9-8(4-1)5-3-7-10-11-9;5-1(3(7)8)2(6)4(9)10/h1-7,11H;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyFKVPDLSCWYRROL-UHFFFAOYSA-N
XLogP-0.01
TPSA139.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 5-0.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

1H-1,2-benzodiazepine;methylcarbamic acid
CID 174471734
1H-1,2-benzodiazepine;1-pentylsulfonylpentane
CID 67431612
1,1'-biphenyl;2,3-dihydroxybutanedioic acid
CID 70563433
1H-pyrido[4,3-c]diazepine
CID 154486658
(2S,3S)-2,3-dihydroxybutanedioic acid;quinoxaline
CID 175728573
2,3-dihydroxybutanedioic acid;iron(2+)
CID 3083786
(2R,3R)-2,3-dihydroxybutanedioic acid;2H-pyridin-3-one
CID 172842691
1H-1-benzazepine;2,2,2-trifluoroacetic acid
CID 18697798
benzaldehyde;2,3-dihydroxybutanedioic acid
CID 159567937
bis(benzonitrile);2,3-dihydroxybutanedioic acid
CID 174576912
(2R,3R)-2,3-dihydroxybutanedioic acid;(2S,3S)-2,3-diphenylpiperazine
CID 11710810
N-benzyl-1-phenylmethanamine;2,3-dihydroxybutanedioic acid
CID 175540511

Frequently Asked Questions

What is the IUPAC name of 1H-1,2-benzodiazepine;2,3-dihydroxybutanedioic acid?
The IUPAC name of 1H-1,2-benzodiazepine;2,3-dihydroxybutanedioic acid (CID 175442704) is 1H-1,2-benzodiazepine;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 1H-1,2-benzodiazepine;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 1H-1,2-benzodiazepine;2,3-dihydroxybutanedioic acid is C1=Cc2ccccc2NN=C1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 1H-1,2-benzodiazepine;2,3-dihydroxybutanedioic acid?
The InChIKey is FKVPDLSCWYRROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2.C4H6O6/c1-2-6-9-8(4-1)5-3-7-10-11-9;5-1(3(7)8)2(6)4(9)10/h1-7,11H;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 1H-1,2-benzodiazepine;2,3-dihydroxybutanedioic acid?
1H-1,2-benzodiazepine;2,3-dihydroxybutanedioic acid has a molecular weight of 294.26 g/mol, XLogP of -0.01, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,2-benzodiazepine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 175442704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).