1H-azepin-3-yl(methyl)carbamic acid

C8H10N2O2 — CID 69175884

IUPAC1H-azepin-3-yl(methyl)carbamic acid
SMILESCN(C(=O)O)C1=CNC=CC=C1
InChIInChI=1S/C8H10N2O2/c1-10(8(11)12)7-4-2-3-5-9-6-7/h2-6,9H,1H3,(H,11,12)
InChIKeyLDSKUCDSBBNHIQ-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.11
Rot. Bonds1

About 1H-azepin-3-yl(methyl)carbamic acid

1H-azepin-3-yl(methyl)carbamic acid (PubChem CID 69175884) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 1H-azepin-3-yl(methyl)carbamic acid.

Molecular Properties

Compound Name1H-azepin-3-yl(methyl)carbamic acid
PubChem CID69175884
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name1H-azepin-3-yl(methyl)carbamic acid
SMILESCN(C(=O)O)C1=CNC=CC=C1
InChIInChI=1S/C8H10N2O2/c1-10(8(11)12)7-4-2-3-5-9-6-7/h2-6,9H,1H3,(H,11,12)
InChIKeyLDSKUCDSBBNHIQ-UHFFFAOYSA-N
XLogP1.11
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-azepin-3-yl(methyl)carbamic acid?
The IUPAC name of 1H-azepin-3-yl(methyl)carbamic acid (CID 69175884) is 1H-azepin-3-yl(methyl)carbamic acid.
What is the SMILES notation for 1H-azepin-3-yl(methyl)carbamic acid?
The canonical SMILES for 1H-azepin-3-yl(methyl)carbamic acid is CN(C(=O)O)C1=CNC=CC=C1.
What is the InChIKey of 1H-azepin-3-yl(methyl)carbamic acid?
The InChIKey is LDSKUCDSBBNHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-10(8(11)12)7-4-2-3-5-9-6-7/h2-6,9H,1H3,(H,11,12).
What are the key properties of 1H-azepin-3-yl(methyl)carbamic acid?
1H-azepin-3-yl(methyl)carbamic acid has a molecular weight of 166.18 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepin-3-yl(methyl)carbamic acid is sourced from PubChem (CID 69175884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).