ethyl N,N-diphenylcarbamate;isocyanic acid

C17H17N3O4 — CID 87547778

IUPACethyl N,N-diphenylcarbamate;isocyanic acid
SMILESCCOC(=O)N(c1ccccc1)c1ccccc1.N=C=O.N=C=O
InChIInChI=1S/C15H15NO2.2CHNO/c1-2-18-15(17)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14;2*2-1-3/h3-12H,2H2,1H3;2*2H
InChIKeyHKLDVUCRKVXCCZ-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.78
Rot. Bonds3

About ethyl N,N-diphenylcarbamate;isocyanic acid

ethyl N,N-diphenylcarbamate;isocyanic acid (PubChem CID 87547778) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is ethyl N,N-diphenylcarbamate;isocyanic acid.

Molecular Properties

Compound Nameethyl N,N-diphenylcarbamate;isocyanic acid
PubChem CID87547778
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Nameethyl N,N-diphenylcarbamate;isocyanic acid
SMILESCCOC(=O)N(c1ccccc1)c1ccccc1.N=C=O.N=C=O
InChIInChI=1S/C15H15NO2.2CHNO/c1-2-18-15(17)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14;2*2-1-3/h3-12H,2H2,1H3;2*2H
InChIKeyHKLDVUCRKVXCCZ-UHFFFAOYSA-N
XLogP3.78
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N,N-diphenylcarbamate;octadeca-2,4,8,10,14,16-hexayne-1,18-diol
CID 88847626
ethyl N-[3-(N-ethoxycarbonylanilino)-4-methylphenyl]-N-phenylcarbamate
CID 154140426
ethyl N-phenyl-N-pyridin-2-ylcarbamate
CID 2783435
ethyl N,N-bis(4-chlorophenyl)carbamate
CID 67612549
ethyl N-carbonochloridoyl-N-phenylcarbamate
CID 54098046
ethyl N-(2-aminoacetyl)-N-phenylcarbamate
CID 174322881
ethyl N-(2,3-dicyanophenyl)-N-phenylcarbamate
CID 175241672
ethyl N-nitro-N-phenylcarbamate
CID 69016279
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
ethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate
CID 54687376
2-(diphenylcarbamoyloxy)butyl N,N-diphenylcarbamate
CID 118272270
ethyl 3-(N-ethoxycarbonylanilino)-2-methylbutanoate
CID 134521705

Frequently Asked Questions

What is the IUPAC name of ethyl N,N-diphenylcarbamate;isocyanic acid?
The IUPAC name of ethyl N,N-diphenylcarbamate;isocyanic acid (CID 87547778) is ethyl N,N-diphenylcarbamate;isocyanic acid.
What is the SMILES notation for ethyl N,N-diphenylcarbamate;isocyanic acid?
The canonical SMILES for ethyl N,N-diphenylcarbamate;isocyanic acid is CCOC(=O)N(c1ccccc1)c1ccccc1.N=C=O.N=C=O.
What is the InChIKey of ethyl N,N-diphenylcarbamate;isocyanic acid?
The InChIKey is HKLDVUCRKVXCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2.2CHNO/c1-2-18-15(17)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14;2*2-1-3/h3-12H,2H2,1H3;2*2H.
What are the key properties of ethyl N,N-diphenylcarbamate;isocyanic acid?
ethyl N,N-diphenylcarbamate;isocyanic acid has a molecular weight of 327.34 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N,N-diphenylcarbamate;isocyanic acid is sourced from PubChem (CID 87547778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).