1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-3-methylurea

C10H14N2O2 — CID 142207397

IUPAC1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-3-methylurea
SMILESCNC(=O)NC1=CCC=C(OC)C=C1
InChIInChI=1S/C10H14N2O2/c1-11-10(13)12-8-4-3-5-9(14-2)7-6-8/h4-7H,3H2,1-2H3,(H2,11,12,13)
InChIKeyTWALIDQKOJZQKW-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.29
Rot. Bonds2

About 1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-3-methylurea

1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-3-methylurea (PubChem CID 142207397) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-3-methylurea.

Molecular Properties

Compound Name1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-3-methylurea
PubChem CID142207397
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-3-methylurea
SMILESCNC(=O)NC1=CCC=C(OC)C=C1
InChIInChI=1S/C10H14N2O2/c1-11-10(13)12-8-4-3-5-9(14-2)7-6-8/h4-7H,3H2,1-2H3,(H2,11,12,13)
InChIKeyTWALIDQKOJZQKW-UHFFFAOYSA-N
XLogP1.29
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3Z)-4-methoxy-5,5-dimethylhexa-1,3-dien-2-yl]-3-methylurea
CID 89467851
1-[5-[(2E,5Z)-7-aminohepta-2,5-dien-3-yl]oxy-4-methoxycyclohepta-1,4,6-trien-1-yl]-3-pentan-3-ylurea;ethene
CID 143307530
3-Butyl-1-[2-(dimethylamino)-3-methoxycyclohepta-2,4,6-trien-1-yl]-1-methylurea
CID 156185224
N-(4-methoxycyclohepta-1,3,5-trien-1-yl)formamide
CID 143165803
1-[5-[(2E,5Z)-7-aminohepta-2,5-dien-3-yl]oxy-4-methoxycyclohepta-1,4,6-trien-1-yl]-3-pentan-3-ylurea
CID 143307531

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-3-methylurea?
The IUPAC name of 1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-3-methylurea (CID 142207397) is 1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-3-methylurea.
What is the SMILES notation for 1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-3-methylurea?
The canonical SMILES for 1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-3-methylurea is CNC(=O)NC1=CCC=C(OC)C=C1.
What is the InChIKey of 1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-3-methylurea?
The InChIKey is TWALIDQKOJZQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-11-10(13)12-8-4-3-5-9(14-2)7-6-8/h4-7H,3H2,1-2H3,(H2,11,12,13).
What are the key properties of 1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-3-methylurea?
1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-3-methylurea has a molecular weight of 194.23 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxycyclohepta-1,4,6-trien-1-yl)-3-methylurea is sourced from PubChem (CID 142207397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).