4-(1H-diazepin-7-yl)butanoic acid

C9H12N2O2 — CID 67583209

IUPAC4-(1H-diazepin-7-yl)butanoic acid
SMILESO=C(O)CCCC1=CC=CC=NN1
InChIInChI=1S/C9H12N2O2/c12-9(13)6-3-5-8-4-1-2-7-10-11-8/h1-2,4,7,11H,3,5-6H2,(H,12,13)
InChIKeyAMTQWBKVDZIDNB-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.27
Rot. Bonds4

About 4-(1H-diazepin-7-yl)butanoic acid

4-(1H-diazepin-7-yl)butanoic acid (PubChem CID 67583209) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 4-(1H-diazepin-7-yl)butanoic acid.

Molecular Properties

Compound Name4-(1H-diazepin-7-yl)butanoic acid
PubChem CID67583209
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name4-(1H-diazepin-7-yl)butanoic acid
SMILESO=C(O)CCCC1=CC=CC=NN1
InChIInChI=1S/C9H12N2O2/c12-9(13)6-3-5-8-4-1-2-7-10-11-8/h1-2,4,7,11H,3,5-6H2,(H,12,13)
InChIKeyAMTQWBKVDZIDNB-UHFFFAOYSA-N
XLogP1.27
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(1H-diazirin-3-yl)propanoic acid
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1H-diazepine-7-carbothialdehyde
CID 22134883
3-(azet-2-yl)propanoic acid
CID 91523625
4-cyclohepta-1,3,6-trien-1-ylbutanoic acid
CID 144999211
4-(5-methyl-1H-imidazol-4-yl)butanoic acid
CID 565590
4-(3,6-dimethylpyridazin-4-yl)butanoic acid
CID 83878759
4-(1,3,4-oxadiazol-2-yl)butanoic acid
CID 39235436
5-(2H-pyran-3-yl)pentanoic acid
CID 142974420
CID 10923660
CID 10923660

Frequently Asked Questions

What is the IUPAC name of 4-(1H-diazepin-7-yl)butanoic acid?
The IUPAC name of 4-(1H-diazepin-7-yl)butanoic acid (CID 67583209) is 4-(1H-diazepin-7-yl)butanoic acid.
What is the SMILES notation for 4-(1H-diazepin-7-yl)butanoic acid?
The canonical SMILES for 4-(1H-diazepin-7-yl)butanoic acid is O=C(O)CCCC1=CC=CC=NN1.
What is the InChIKey of 4-(1H-diazepin-7-yl)butanoic acid?
The InChIKey is AMTQWBKVDZIDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c12-9(13)6-3-5-8-4-1-2-7-10-11-8/h1-2,4,7,11H,3,5-6H2,(H,12,13).
What are the key properties of 4-(1H-diazepin-7-yl)butanoic acid?
4-(1H-diazepin-7-yl)butanoic acid has a molecular weight of 180.21 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-diazepin-7-yl)butanoic acid is sourced from PubChem (CID 67583209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).