2-amino-4,5-dihydro-1H-1,3-diazepine-7-carboxylic acid

C6H9N3O2 — CID 13154357

IUPAC2-amino-4,5-dihydro-1H-1,3-diazepine-7-carboxylic acid
SMILESNC1=NCCC=C(C(=O)O)N1
InChIInChI=1S/C6H9N3O2/c7-6-8-3-1-2-4(9-6)5(10)11/h2H,1,3H2,(H,10,11)(H3,7,8,9)
InChIKeyDHHASKSKLIBFEH-UHFFFAOYSA-N
MW155.16 g/mol
LogP-0.74
Rot. Bonds1

About 2-amino-4,5-dihydro-1H-1,3-diazepine-7-carboxylic acid

2-amino-4,5-dihydro-1H-1,3-diazepine-7-carboxylic acid (PubChem CID 13154357) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 2-amino-4,5-dihydro-1H-1,3-diazepine-7-carboxylic acid.

Molecular Properties

Compound Name2-amino-4,5-dihydro-1H-1,3-diazepine-7-carboxylic acid
PubChem CID13154357
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name2-amino-4,5-dihydro-1H-1,3-diazepine-7-carboxylic acid
SMILESNC1=NCCC=C(C(=O)O)N1
InChIInChI=1S/C6H9N3O2/c7-6-8-3-1-2-4(9-6)5(10)11/h2H,1,3H2,(H,10,11)(H3,7,8,9)
InChIKeyDHHASKSKLIBFEH-UHFFFAOYSA-N
XLogP-0.74
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Dehydroarginine
CID 129711125
2-Amino-5-(diaminomethylideneamino)pent-2-enoic acid
CID 172210080
1-Carbamimidoyl-2,3-dihydropyrrole-5-carboxylic acid
CID 13154359
2-Amino-3-methyl-4,5-dihydro-1,3-diazepine-7-carboxylic acid
CID 13154363
2-Amino-3,6-dihydropyrimidine-4-carboxylic acid
CID 13154369

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dihydro-1H-1,3-diazepine-7-carboxylic acid?
The IUPAC name of 2-amino-4,5-dihydro-1H-1,3-diazepine-7-carboxylic acid (CID 13154357) is 2-amino-4,5-dihydro-1H-1,3-diazepine-7-carboxylic acid.
What is the SMILES notation for 2-amino-4,5-dihydro-1H-1,3-diazepine-7-carboxylic acid?
The canonical SMILES for 2-amino-4,5-dihydro-1H-1,3-diazepine-7-carboxylic acid is NC1=NCCC=C(C(=O)O)N1.
What is the InChIKey of 2-amino-4,5-dihydro-1H-1,3-diazepine-7-carboxylic acid?
The InChIKey is DHHASKSKLIBFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c7-6-8-3-1-2-4(9-6)5(10)11/h2H,1,3H2,(H,10,11)(H3,7,8,9).
What are the key properties of 2-amino-4,5-dihydro-1H-1,3-diazepine-7-carboxylic acid?
2-amino-4,5-dihydro-1H-1,3-diazepine-7-carboxylic acid has a molecular weight of 155.16 g/mol, XLogP of -0.74, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dihydro-1H-1,3-diazepine-7-carboxylic acid is sourced from PubChem (CID 13154357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).