9-(aminomethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid

C11H14N2O3 — CID 165457907

IUPAC9-(aminomethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid
SMILESNCc1cc(C(=O)O)cc2c1OCCNC2
InChIInChI=1S/C11H14N2O3/c12-5-8-3-7(11(14)15)4-9-6-13-1-2-16-10(8)9/h3-4,13H,1-2,5-6,12H2,(H,14,15)
InChIKeyLVDKSAYNBCURGU-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.33
Rot. Bonds2

About 9-(aminomethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid

9-(aminomethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid (PubChem CID 165457907) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 9-(aminomethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid.

Molecular Properties

Compound Name9-(aminomethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid
PubChem CID165457907
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name9-(aminomethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid
SMILESNCc1cc(C(=O)O)cc2c1OCCNC2
InChIInChI=1S/C11H14N2O3/c12-5-8-3-7(11(14)15)4-9-6-13-1-2-16-10(8)9/h3-4,13H,1-2,5-6,12H2,(H,14,15)
InChIKeyLVDKSAYNBCURGU-UHFFFAOYSA-N
XLogP0.33
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(aminomethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid?
The IUPAC name of 9-(aminomethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid (CID 165457907) is 9-(aminomethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid.
What is the SMILES notation for 9-(aminomethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid?
The canonical SMILES for 9-(aminomethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid is NCc1cc(C(=O)O)cc2c1OCCNC2.
What is the InChIKey of 9-(aminomethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid?
The InChIKey is LVDKSAYNBCURGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c12-5-8-3-7(11(14)15)4-9-6-13-1-2-16-10(8)9/h3-4,13H,1-2,5-6,12H2,(H,14,15).
What are the key properties of 9-(aminomethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid?
9-(aminomethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid has a molecular weight of 222.24 g/mol, XLogP of 0.33, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(aminomethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid is sourced from PubChem (CID 165457907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).