ethyl carbamate;(2-nitrophenyl)-phenylmethanone

C16H16N2O5 — CID 162206932

IUPACethyl carbamate;(2-nitrophenyl)-phenylmethanone
SMILESCCOC(N)=O.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO3.C3H7NO2/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;1-2-6-3(4)5/h1-9H;2H2,1H3,(H2,4,5)
InChIKeyZSHVUMMRHFKQMU-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.93
Rot. Bonds4

About ethyl carbamate;(2-nitrophenyl)-phenylmethanone

ethyl carbamate;(2-nitrophenyl)-phenylmethanone (PubChem CID 162206932) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is ethyl carbamate;(2-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Nameethyl carbamate;(2-nitrophenyl)-phenylmethanone
PubChem CID162206932
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Nameethyl carbamate;(2-nitrophenyl)-phenylmethanone
SMILESCCOC(N)=O.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO3.C3H7NO2/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;1-2-6-3(4)5/h1-9H;2H2,1H3,(H2,4,5)
InChIKeyZSHVUMMRHFKQMU-UHFFFAOYSA-N
XLogP2.93
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 175296200
(2-nitrophenyl)-phenylmethanone;propan-1-amine
CID 20502317
azane;carbamic acid;(2-nitrophenyl)-phenylmethanone
CID 174845274
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
2-aminoacetic acid;(2-nitrophenyl)-phenylmethanone
CID 174848251
(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid
CID 174621334
methanimine;(2-nitrophenyl)-phenylmethanone
CID 174799548
acetonitrile;(2-nitrophenyl)-phenylmethanone
CID 161021421
dihydroxy(oxo)phosphanium;(2-nitrophenyl)-phenylmethanone
CID 174984132
(2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate
CID 174458714
(2-nitrophenyl)-phenylmethanone;pentanal
CID 174293543
(2-nitrophenyl)-phenylmethanone;3-prop-2-ynoxyprop-1-yne
CID 174938163

Frequently Asked Questions

What is the IUPAC name of ethyl carbamate;(2-nitrophenyl)-phenylmethanone?
The IUPAC name of ethyl carbamate;(2-nitrophenyl)-phenylmethanone (CID 162206932) is ethyl carbamate;(2-nitrophenyl)-phenylmethanone.
What is the SMILES notation for ethyl carbamate;(2-nitrophenyl)-phenylmethanone?
The canonical SMILES for ethyl carbamate;(2-nitrophenyl)-phenylmethanone is CCOC(N)=O.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl carbamate;(2-nitrophenyl)-phenylmethanone?
The InChIKey is ZSHVUMMRHFKQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.C3H7NO2/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;1-2-6-3(4)5/h1-9H;2H2,1H3,(H2,4,5).
What are the key properties of ethyl carbamate;(2-nitrophenyl)-phenylmethanone?
ethyl carbamate;(2-nitrophenyl)-phenylmethanone has a molecular weight of 316.31 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbamate;(2-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 162206932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).