methyl N-(1-pyridin-4-ylcyclohexa-2,4-dien-1-yl)carbamate

C13H14N2O2 — CID 175283134

IUPACmethyl N-(1-pyridin-4-ylcyclohexa-2,4-dien-1-yl)carbamate
SMILESCOC(=O)NC1(c2ccncc2)C=CC=CC1
InChIInChI=1S/C13H14N2O2/c1-17-12(16)15-13(7-3-2-4-8-13)11-5-9-14-10-6-11/h2-7,9-10H,8H2,1H3,(H,15,16)
InChIKeyIRTQOJBDLGVLSM-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.15
Rot. Bonds2

About methyl N-(1-pyridin-4-ylcyclohexa-2,4-dien-1-yl)carbamate

methyl N-(1-pyridin-4-ylcyclohexa-2,4-dien-1-yl)carbamate (PubChem CID 175283134) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl N-(1-pyridin-4-ylcyclohexa-2,4-dien-1-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(1-pyridin-4-ylcyclohexa-2,4-dien-1-yl)carbamate
PubChem CID175283134
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl N-(1-pyridin-4-ylcyclohexa-2,4-dien-1-yl)carbamate
SMILESCOC(=O)NC1(c2ccncc2)C=CC=CC1
InChIInChI=1S/C13H14N2O2/c1-17-12(16)15-13(7-3-2-4-8-13)11-5-9-14-10-6-11/h2-7,9-10H,8H2,1H3,(H,15,16)
InChIKeyIRTQOJBDLGVLSM-UHFFFAOYSA-N
XLogP2.15
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone;4-pyridin-4-ylpyridine;hydrobromide
CID 174995639
1-(6-methoxy-3-pyridinyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 69253966
[1-(3-nitrophenyl)cyclohexa-2,4-dien-1-yl]urea
CID 118211270
1-(1-chlorocyclohexa-2,4-dien-1-yl)oxy-1-(1H-imidazol-2-yl)butan-2-one
CID 67900756
methyl 1-(2-phenylphenyl)cyclohexa-2,4-diene-1-carboxylate
CID 175165492
2-[1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-pyridin-4-ylbutanoic acid
CID 67654170
2-(1-methoxycyclohexa-2,4-dien-1-yl)benzoic acid
CID 151314460
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-pyridin-4-yl-1-bicyclo[1.1.1]pentanyl)carbamate
CID 138971197
methyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate
CID 62551773
methyl 1-(pyridine-4-carbonyl)cyclobutane-1-carboxylate
CID 116922086
2-methoxy-N-[(1-pyridin-4-ylcyclopent-3-en-1-yl)methyl]ethanamine
CID 80525666
1-propylcyclohexa-2,4-diene-1-carboxylic acid
CID 21221967

Frequently Asked Questions

What is the IUPAC name of methyl N-(1-pyridin-4-ylcyclohexa-2,4-dien-1-yl)carbamate?
The IUPAC name of methyl N-(1-pyridin-4-ylcyclohexa-2,4-dien-1-yl)carbamate (CID 175283134) is methyl N-(1-pyridin-4-ylcyclohexa-2,4-dien-1-yl)carbamate.
What is the SMILES notation for methyl N-(1-pyridin-4-ylcyclohexa-2,4-dien-1-yl)carbamate?
The canonical SMILES for methyl N-(1-pyridin-4-ylcyclohexa-2,4-dien-1-yl)carbamate is COC(=O)NC1(c2ccncc2)C=CC=CC1.
What is the InChIKey of methyl N-(1-pyridin-4-ylcyclohexa-2,4-dien-1-yl)carbamate?
The InChIKey is IRTQOJBDLGVLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-17-12(16)15-13(7-3-2-4-8-13)11-5-9-14-10-6-11/h2-7,9-10H,8H2,1H3,(H,15,16).
What are the key properties of methyl N-(1-pyridin-4-ylcyclohexa-2,4-dien-1-yl)carbamate?
methyl N-(1-pyridin-4-ylcyclohexa-2,4-dien-1-yl)carbamate has a molecular weight of 230.27 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1-pyridin-4-ylcyclohexa-2,4-dien-1-yl)carbamate is sourced from PubChem (CID 175283134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).