prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]carbamate

C19H15N3O5 — CID 67451903

IUPACprop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]carbamate
SMILESC=C(C)OC(=O)Nc1cc(Oc2ccc([N+](=O)[O-])c3ccccc23)ccn1
InChIInChI=1S/C19H15N3O5/c1-12(2)26-19(23)21-18-11-13(9-10-20-18)27-17-8-7-16(22(24)25)14-5-3-4-6-15(14)17/h3-11H,1H2,2H3,(H,20,21,23)
InChIKeyWBEVAHDITHEXQW-UHFFFAOYSA-N
MW365.35 g/mol
LogP5.02
Rot. Bonds5

About prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]carbamate

prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]carbamate (PubChem CID 67451903) has the molecular formula C19H15N3O5 and a molecular weight of 365.35 g/mol. Its IUPAC name is prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]carbamate
PubChem CID67451903
Molecular FormulaC19H15N3O5
Molecular Weight365.35 g/mol
Exact Mass365.10
IUPAC Nameprop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]carbamate
SMILESC=C(C)OC(=O)Nc1cc(Oc2ccc([N+](=O)[O-])c3ccccc23)ccn1
InChIInChI=1S/C19H15N3O5/c1-12(2)26-19(23)21-18-11-13(9-10-20-18)27-17-8-7-16(22(24)25)14-5-3-4-6-15(14)17/h3-11H,1H2,2H3,(H,20,21,23)
InChIKeyWBEVAHDITHEXQW-UHFFFAOYSA-N
XLogP5.02
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.35
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]carbamic acid
CID 70881346
prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]-N-prop-1-en-2-yloxycarbonylcarbamate
CID 67451623
1-cyclopropyl-3-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]urea
CID 67451632
4-(4-nitronaphthalen-1-yl)oxypyridin-2-amine
CID 58532562
1-methoxy-3-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]propan-2-one
CID 157261664
[6-(4-nitronaphthalen-1-yl)oxypyrimidin-4-yl]carbamic acid
CID 91273093
[2-[[4-(2,3-dichloro-4-nitrophenoxy)-2-pyridinyl]amino]-2-oxoethyl]-methylcarbamic acid
CID 121317007
tert-butyl N-[4-[(2-methyl-6-nitro-3-pyridinyl)oxy]-2-pyridinyl]carbamate
CID 131735225
7-methoxy-4-(4-nitronaphthalen-1-yl)oxyquinoline-6-carboxamide
CID 169101863
tert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 175583227
(4-nitrophenyl) N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 59822966
ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one
CID 143171180

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]carbamate?
The IUPAC name of prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]carbamate (CID 67451903) is prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]carbamate.
What is the SMILES notation for prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]carbamate?
The canonical SMILES for prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]carbamate is C=C(C)OC(=O)Nc1cc(Oc2ccc([N+](=O)[O-])c3ccccc23)ccn1.
What is the InChIKey of prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]carbamate?
The InChIKey is WBEVAHDITHEXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5/c1-12(2)26-19(23)21-18-11-13(9-10-20-18)27-17-8-7-16(22(24)25)14-5-3-4-6-15(14)17/h3-11H,1H2,2H3,(H,20,21,23).
What are the key properties of prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]carbamate?
prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]carbamate has a molecular weight of 365.35 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]carbamate is sourced from PubChem (CID 67451903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).