ethyl(phenoxy)carbamic acid

C9H11NO3 — CID 87330615

IUPACethyl(phenoxy)carbamic acid
SMILESCCN(Oc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO3/c1-2-10(9(11)12)13-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,11,12)
InChIKeyDVTWGPZITVEGPD-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.98
Rot. Bonds3

About ethyl(phenoxy)carbamic acid

ethyl(phenoxy)carbamic acid (PubChem CID 87330615) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is ethyl(phenoxy)carbamic acid.

Molecular Properties

Compound Nameethyl(phenoxy)carbamic acid
PubChem CID87330615
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Nameethyl(phenoxy)carbamic acid
SMILESCCN(Oc1ccccc1)C(=O)O
InChIInChI=1S/C9H11NO3/c1-2-10(9(11)12)13-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,11,12)
InChIKeyDVTWGPZITVEGPD-UHFFFAOYSA-N
XLogP1.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

phenoxy(3-phenoxyprop-2-enyl)carbamic acid
CID 173437232
N,N-diphenoxyethanamine
CID 88599470
N-(2-aminoethyl)-N-phenoxyacetamide
CID 140502076
(4-hydroxy-3-methoxyphenyl)methyl-phenoxycarbamic acid
CID 88959300
N-methyl-N-phenoxybutanamide
CID 91433690
sodium;[acetyl(phenoxy)amino]methyl-hydroxy-oxophosphanium;hydride
CID 175412657
N-(fluoromethyl)-N-phenoxypyridine-2-carboxamide
CID 141171449
2,2-diphenoxybutanoic acid
CID 159827255
phenyl propanoate
CID 161258381
anisole;butan-2-one
CID 67379528
CID 161494205
CID 161494205
phenyl (Z)-4-(diethylamino)-4-oxobut-2-enoate
CID 139635825

Frequently Asked Questions

What is the IUPAC name of ethyl(phenoxy)carbamic acid?
The IUPAC name of ethyl(phenoxy)carbamic acid (CID 87330615) is ethyl(phenoxy)carbamic acid.
What is the SMILES notation for ethyl(phenoxy)carbamic acid?
The canonical SMILES for ethyl(phenoxy)carbamic acid is CCN(Oc1ccccc1)C(=O)O.
What is the InChIKey of ethyl(phenoxy)carbamic acid?
The InChIKey is DVTWGPZITVEGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-2-10(9(11)12)13-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,11,12).
What are the key properties of ethyl(phenoxy)carbamic acid?
ethyl(phenoxy)carbamic acid has a molecular weight of 181.19 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(phenoxy)carbamic acid is sourced from PubChem (CID 87330615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).