1-(2-nitrophenyl)ethyl N-propylcarbamate

C12H16N2O4 — CID 90993453

IUPAC1-(2-nitrophenyl)ethyl N-propylcarbamate
SMILESCCCNC(=O)OC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-3-8-13-12(15)18-9(2)10-6-4-5-7-11(10)14(16)17/h4-7,9H,3,8H2,1-2H3,(H,13,15)
InChIKeyXZTVVTAYKJVRPR-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.79
Rot. Bonds5

About 1-(2-nitrophenyl)ethyl N-propylcarbamate

1-(2-nitrophenyl)ethyl N-propylcarbamate (PubChem CID 90993453) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(2-nitrophenyl)ethyl N-propylcarbamate.

Molecular Properties

Compound Name1-(2-nitrophenyl)ethyl N-propylcarbamate
PubChem CID90993453
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name1-(2-nitrophenyl)ethyl N-propylcarbamate
SMILESCCCNC(=O)OC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-3-8-13-12(15)18-9(2)10-6-4-5-7-11(10)14(16)17/h4-7,9H,3,8H2,1-2H3,(H,13,15)
InChIKeyXZTVVTAYKJVRPR-UHFFFAOYSA-N
XLogP2.79
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid
CID 19067471
2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid
CID 19067457
(2S)-2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid
CID 67651857
bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate
CID 87546661
1-(8-cyanonaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-cyanonaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate;1-(8-nitronaphthalen-1-yl)ethyl N-butylcarbamate;1-(8-nitronaphthalen-1-yl)ethyl N-(2-methylpropyl)carbamate
CID 161176153
1-(2-nitrophenyl)ethyl 11-aminoundecanoate
CID 67761867
3-(2-nitrophenyl)-N-propylpentan-2-amine
CID 63200441
2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid
CID 175332147
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
1-(2-nitrophenyl)-3-propylurea
CID 31682023
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
ethyl 2-[2-[2-(2-nitrophenyl)propoxycarbonylamino]ethylamino]acetate
CID 134865784

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)ethyl N-propylcarbamate?
The IUPAC name of 1-(2-nitrophenyl)ethyl N-propylcarbamate (CID 90993453) is 1-(2-nitrophenyl)ethyl N-propylcarbamate.
What is the SMILES notation for 1-(2-nitrophenyl)ethyl N-propylcarbamate?
The canonical SMILES for 1-(2-nitrophenyl)ethyl N-propylcarbamate is CCCNC(=O)OC(C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitrophenyl)ethyl N-propylcarbamate?
The InChIKey is XZTVVTAYKJVRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-8-13-12(15)18-9(2)10-6-4-5-7-11(10)14(16)17/h4-7,9H,3,8H2,1-2H3,(H,13,15).
What are the key properties of 1-(2-nitrophenyl)ethyl N-propylcarbamate?
1-(2-nitrophenyl)ethyl N-propylcarbamate has a molecular weight of 252.27 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)ethyl N-propylcarbamate is sourced from PubChem (CID 90993453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).