2-[N'-(aminomethyl)carbamimidoyl]-5-ethynylbenzoic acid

C11H11N3O2 — CID 151474438

IUPAC2-[N'-(aminomethyl)carbamimidoyl]-5-ethynylbenzoic acid
SMILESC#Cc1ccc(C(N)=NCN)c(C(=O)O)c1
InChIInChI=1S/C11H11N3O2/c1-2-7-3-4-8(10(13)14-6-12)9(5-7)11(15)16/h1,3-5H,6,12H2,(H2,13,14)(H,15,16)
InChIKeyPLDNLUMMJJLJCW-UHFFFAOYSA-N
MW217.23 g/mol
LogP-0.01
Rot. Bonds3

About 2-[N'-(aminomethyl)carbamimidoyl]-5-ethynylbenzoic acid

2-[N'-(aminomethyl)carbamimidoyl]-5-ethynylbenzoic acid (PubChem CID 151474438) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 2-[N'-(aminomethyl)carbamimidoyl]-5-ethynylbenzoic acid.

Molecular Properties

Compound Name2-[N'-(aminomethyl)carbamimidoyl]-5-ethynylbenzoic acid
PubChem CID151474438
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name2-[N'-(aminomethyl)carbamimidoyl]-5-ethynylbenzoic acid
SMILESC#Cc1ccc(C(N)=NCN)c(C(=O)O)c1
InChIInChI=1S/C11H11N3O2/c1-2-7-3-4-8(10(13)14-6-12)9(5-7)11(15)16/h1,3-5H,6,12H2,(H2,13,14)(H,15,16)
InChIKeyPLDNLUMMJJLJCW-UHFFFAOYSA-N
XLogP-0.01
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N'-(aminomethyl)carbamimidoyl]-5-ethynylbenzoic acid?
The IUPAC name of 2-[N'-(aminomethyl)carbamimidoyl]-5-ethynylbenzoic acid (CID 151474438) is 2-[N'-(aminomethyl)carbamimidoyl]-5-ethynylbenzoic acid.
What is the SMILES notation for 2-[N'-(aminomethyl)carbamimidoyl]-5-ethynylbenzoic acid?
The canonical SMILES for 2-[N'-(aminomethyl)carbamimidoyl]-5-ethynylbenzoic acid is C#Cc1ccc(C(N)=NCN)c(C(=O)O)c1.
What is the InChIKey of 2-[N'-(aminomethyl)carbamimidoyl]-5-ethynylbenzoic acid?
The InChIKey is PLDNLUMMJJLJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-2-7-3-4-8(10(13)14-6-12)9(5-7)11(15)16/h1,3-5H,6,12H2,(H2,13,14)(H,15,16).
What are the key properties of 2-[N'-(aminomethyl)carbamimidoyl]-5-ethynylbenzoic acid?
2-[N'-(aminomethyl)carbamimidoyl]-5-ethynylbenzoic acid has a molecular weight of 217.23 g/mol, XLogP of -0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N'-(aminomethyl)carbamimidoyl]-5-ethynylbenzoic acid is sourced from PubChem (CID 151474438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).