1-phenylpropyl N-(3,5-dinitrophenyl)carbamate

C16H15N3O6 — CID 2794109

IUPAC1-phenylpropyl N-(3,5-dinitrophenyl)carbamate
SMILESCCC(OC(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C16H15N3O6/c1-2-15(11-6-4-3-5-7-11)25-16(20)17-12-8-13(18(21)22)10-14(9-12)19(23)24/h3-10,15H,2H2,1H3,(H,17,20)
InChIKeyKBPDSKPMHFRVQB-UHFFFAOYSA-N
MW345.31 g/mol
LogP4.20
Rot. Bonds6

About 1-phenylpropyl N-(3,5-dinitrophenyl)carbamate

1-phenylpropyl N-(3,5-dinitrophenyl)carbamate (PubChem CID 2794109) has the molecular formula C16H15N3O6 and a molecular weight of 345.31 g/mol. Its IUPAC name is 1-phenylpropyl N-(3,5-dinitrophenyl)carbamate.

Molecular Properties

Compound Name1-phenylpropyl N-(3,5-dinitrophenyl)carbamate
PubChem CID2794109
Molecular FormulaC16H15N3O6
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC Name1-phenylpropyl N-(3,5-dinitrophenyl)carbamate
SMILESCCC(OC(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C16H15N3O6/c1-2-15(11-6-4-3-5-7-11)25-16(20)17-12-8-13(18(21)22)10-14(9-12)19(23)24/h3-10,15H,2H2,1H3,(H,17,20)
InChIKeyKBPDSKPMHFRVQB-UHFFFAOYSA-N
XLogP4.20
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-phenylpropyl N-(3,5-dinitrophenyl)carbamate?
The IUPAC name of 1-phenylpropyl N-(3,5-dinitrophenyl)carbamate (CID 2794109) is 1-phenylpropyl N-(3,5-dinitrophenyl)carbamate.
What is the SMILES notation for 1-phenylpropyl N-(3,5-dinitrophenyl)carbamate?
The canonical SMILES for 1-phenylpropyl N-(3,5-dinitrophenyl)carbamate is CCC(OC(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 1-phenylpropyl N-(3,5-dinitrophenyl)carbamate?
The InChIKey is KBPDSKPMHFRVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6/c1-2-15(11-6-4-3-5-7-11)25-16(20)17-12-8-13(18(21)22)10-14(9-12)19(23)24/h3-10,15H,2H2,1H3,(H,17,20).
What are the key properties of 1-phenylpropyl N-(3,5-dinitrophenyl)carbamate?
1-phenylpropyl N-(3,5-dinitrophenyl)carbamate has a molecular weight of 345.31 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropyl N-(3,5-dinitrophenyl)carbamate is sourced from PubChem (CID 2794109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).