2-[(4E)-4-(3-methyl-5,6-dihydro-1,4-diazepin-2-ylidene)cyclohexa-1,5-dien-1-yl]acetic acid

C14H16N2O2 — CID 123302492

IUPAC2-[(4E)-4-(3-methyl-5,6-dihydro-1,4-diazepin-2-ylidene)cyclohexa-1,5-dien-1-yl]acetic acid
SMILESCC1=NCCC=N/C1=C1/C=CC(CC(=O)O)=CC1
InChIInChI=1S/C14H16N2O2/c1-10-14(16-8-2-7-15-10)12-5-3-11(4-6-12)9-13(17)18/h3-5,8H,2,6-7,9H2,1H3,(H,17,18)/b14-12-
InChIKeyYZFAVKATWQHLKO-OWBHPGMISA-N
MW244.29 g/mol
LogP2.54
Rot. Bonds2

About 2-[(4E)-4-(3-methyl-5,6-dihydro-1,4-diazepin-2-ylidene)cyclohexa-1,5-dien-1-yl]acetic acid

2-[(4E)-4-(3-methyl-5,6-dihydro-1,4-diazepin-2-ylidene)cyclohexa-1,5-dien-1-yl]acetic acid (PubChem CID 123302492) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-[(4E)-4-(3-methyl-5,6-dihydro-1,4-diazepin-2-ylidene)cyclohexa-1,5-dien-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4E)-4-(3-methyl-5,6-dihydro-1,4-diazepin-2-ylidene)cyclohexa-1,5-dien-1-yl]acetic acid
PubChem CID123302492
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-[(4E)-4-(3-methyl-5,6-dihydro-1,4-diazepin-2-ylidene)cyclohexa-1,5-dien-1-yl]acetic acid
SMILESCC1=NCCC=N/C1=C1/C=CC(CC(=O)O)=CC1
InChIInChI=1S/C14H16N2O2/c1-10-14(16-8-2-7-15-10)12-5-3-11(4-6-12)9-13(17)18/h3-5,8H,2,6-7,9H2,1H3,(H,17,18)/b14-12-
InChIKeyYZFAVKATWQHLKO-OWBHPGMISA-N
XLogP2.54
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2H-1,4-benzodiazepin-2-yl)acetic acid
CID 23291002
2-(3H-azepin-6-yl)acetic acid
CID 56999377
5-(3H-pyridin-2-ylidenemethyl)hepta-3,5-dienoic acid
CID 123705932
2-[3-[2-(Ethylideneamino)ethyl]cyclohepta-1,3,6-trien-1-yl]acetic acid
CID 155327053
2-[(5Z,6E)-5-[(Z)-but-2-enylidene]-6-prop-2-enylidene-3-pyridinyl]acetic acid
CID 164563371
2-(2H-1-benzazepin-5-yl)acetic acid
CID 174417532
2-(7-amino-3H-azepin-6-yl)acetic acid
CID 141790653

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-(3-methyl-5,6-dihydro-1,4-diazepin-2-ylidene)cyclohexa-1,5-dien-1-yl]acetic acid?
The IUPAC name of 2-[(4E)-4-(3-methyl-5,6-dihydro-1,4-diazepin-2-ylidene)cyclohexa-1,5-dien-1-yl]acetic acid (CID 123302492) is 2-[(4E)-4-(3-methyl-5,6-dihydro-1,4-diazepin-2-ylidene)cyclohexa-1,5-dien-1-yl]acetic acid.
What is the SMILES notation for 2-[(4E)-4-(3-methyl-5,6-dihydro-1,4-diazepin-2-ylidene)cyclohexa-1,5-dien-1-yl]acetic acid?
The canonical SMILES for 2-[(4E)-4-(3-methyl-5,6-dihydro-1,4-diazepin-2-ylidene)cyclohexa-1,5-dien-1-yl]acetic acid is CC1=NCCC=N/C1=C1/C=CC(CC(=O)O)=CC1.
What is the InChIKey of 2-[(4E)-4-(3-methyl-5,6-dihydro-1,4-diazepin-2-ylidene)cyclohexa-1,5-dien-1-yl]acetic acid?
The InChIKey is YZFAVKATWQHLKO-OWBHPGMISA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-14(16-8-2-7-15-10)12-5-3-11(4-6-12)9-13(17)18/h3-5,8H,2,6-7,9H2,1H3,(H,17,18)/b14-12-.
What are the key properties of 2-[(4E)-4-(3-methyl-5,6-dihydro-1,4-diazepin-2-ylidene)cyclohexa-1,5-dien-1-yl]acetic acid?
2-[(4E)-4-(3-methyl-5,6-dihydro-1,4-diazepin-2-ylidene)cyclohexa-1,5-dien-1-yl]acetic acid has a molecular weight of 244.29 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-(3-methyl-5,6-dihydro-1,4-diazepin-2-ylidene)cyclohexa-1,5-dien-1-yl]acetic acid is sourced from PubChem (CID 123302492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).