(4-nitrophenyl)-phenylmethanone;propyl carbamate

C17H18N2O5 — CID 174494585

IUPAC(4-nitrophenyl)-phenylmethanone;propyl carbamate
SMILESCCCOC(N)=O.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3.C4H9NO2/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;1-2-3-7-4(5)6/h1-9H;2-3H2,1H3,(H2,5,6)
InChIKeyCDMXDIQYONYWNL-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.32
Rot. Bonds5

About (4-nitrophenyl)-phenylmethanone;propyl carbamate

(4-nitrophenyl)-phenylmethanone;propyl carbamate (PubChem CID 174494585) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is (4-nitrophenyl)-phenylmethanone;propyl carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)-phenylmethanone;propyl carbamate
PubChem CID174494585
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name(4-nitrophenyl)-phenylmethanone;propyl carbamate
SMILESCCCOC(N)=O.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3.C4H9NO2/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;1-2-3-7-4(5)6/h1-9H;2-3H2,1H3,(H2,5,6)
InChIKeyCDMXDIQYONYWNL-UHFFFAOYSA-N
XLogP3.32
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.32
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

(4-nitrophenyl)-phenylmethanone;plutonium;propyl carbonate
CID 160736734
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
(4-nitrophenyl)-phenylmethanone;tetradecanoic acid
CID 174904568
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
1-aminoethylurea;(4-nitrophenyl)-phenylmethanone
CID 174426591
4-(diaminomethylideneamino)benzoic acid;(4-nitrophenyl)-phenylmethanone
CID 175322843

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-phenylmethanone;propyl carbamate?
The IUPAC name of (4-nitrophenyl)-phenylmethanone;propyl carbamate (CID 174494585) is (4-nitrophenyl)-phenylmethanone;propyl carbamate.
What is the SMILES notation for (4-nitrophenyl)-phenylmethanone;propyl carbamate?
The canonical SMILES for (4-nitrophenyl)-phenylmethanone;propyl carbamate is CCCOC(N)=O.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)-phenylmethanone;propyl carbamate?
The InChIKey is CDMXDIQYONYWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.C4H9NO2/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;1-2-3-7-4(5)6/h1-9H;2-3H2,1H3,(H2,5,6).
What are the key properties of (4-nitrophenyl)-phenylmethanone;propyl carbamate?
(4-nitrophenyl)-phenylmethanone;propyl carbamate has a molecular weight of 330.34 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-phenylmethanone;propyl carbamate is sourced from PubChem (CID 174494585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).