1-nitroethyl N-phenyl-N-propylcarbamate

C12H16N2O4 — CID 151642197

IUPAC1-nitroethyl N-phenyl-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H16N2O4/c1-3-9-13(11-7-5-4-6-8-11)12(15)18-10(2)14(16)17/h4-8,10H,3,9H2,1-2H3
InChIKeyQSTMKYCLGVUHKH-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.66
Rot. Bonds5

About 1-nitroethyl N-phenyl-N-propylcarbamate

1-nitroethyl N-phenyl-N-propylcarbamate (PubChem CID 151642197) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-nitroethyl N-phenyl-N-propylcarbamate.

Molecular Properties

Compound Name1-nitroethyl N-phenyl-N-propylcarbamate
PubChem CID151642197
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name1-nitroethyl N-phenyl-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H16N2O4/c1-3-9-13(11-7-5-4-6-8-11)12(15)18-10(2)14(16)17/h4-8,10H,3,9H2,1-2H3
InChIKeyQSTMKYCLGVUHKH-UHFFFAOYSA-N
XLogP2.66
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl N-(4-phenylphenyl)-N-propylcarbamoperoxoate
CID 87794047
ethyl N-(6-methylheptyl)-N-phenylcarbamate
CID 163979854
ethyl-[3-[phenyl(propyl)carbamoyl]oxyphenyl]carbamic acid
CID 57057134
3-bromo-N-phenyl-N-propylpropanamide
CID 118001559
2,2,2-trifluoroethyl N-butyl-N-phenylcarbamate
CID 64586778
(2-nitrophenyl)-propylcarbamic acid
CID 175264471
ethyl N-nitro-N-phenylcarbamate
CID 69016279
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132181
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2674348
tert-butyl N-hexyl-N-phenylcarbamate
CID 135064745
tert-butyl N-octadecyl-N-phenylcarbamate
CID 174455229
2-[N-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]anilino]acetic acid
CID 61499192

Frequently Asked Questions

What is the IUPAC name of 1-nitroethyl N-phenyl-N-propylcarbamate?
The IUPAC name of 1-nitroethyl N-phenyl-N-propylcarbamate (CID 151642197) is 1-nitroethyl N-phenyl-N-propylcarbamate.
What is the SMILES notation for 1-nitroethyl N-phenyl-N-propylcarbamate?
The canonical SMILES for 1-nitroethyl N-phenyl-N-propylcarbamate is CCCN(C(=O)OC(C)[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 1-nitroethyl N-phenyl-N-propylcarbamate?
The InChIKey is QSTMKYCLGVUHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-9-13(11-7-5-4-6-8-11)12(15)18-10(2)14(16)17/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 1-nitroethyl N-phenyl-N-propylcarbamate?
1-nitroethyl N-phenyl-N-propylcarbamate has a molecular weight of 252.27 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitroethyl N-phenyl-N-propylcarbamate is sourced from PubChem (CID 151642197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).