(3-methylcyclohexa-1,5-dien-1-yl)methylurea

C9H14N2O — CID 138478221

IUPAC(3-methylcyclohexa-1,5-dien-1-yl)methylurea
SMILESCC1C=C(CNC(N)=O)C=CC1
InChIInChI=1S/C9H14N2O/c1-7-3-2-4-8(5-7)6-11-9(10)12/h2,4-5,7H,3,6H2,1H3,(H3,10,11,12)
InChIKeyBQASAGXRRKWORC-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.18
Rot. Bonds2

About (3-methylcyclohexa-1,5-dien-1-yl)methylurea

(3-methylcyclohexa-1,5-dien-1-yl)methylurea (PubChem CID 138478221) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is (3-methylcyclohexa-1,5-dien-1-yl)methylurea.

Molecular Properties

Compound Name(3-methylcyclohexa-1,5-dien-1-yl)methylurea
PubChem CID138478221
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name(3-methylcyclohexa-1,5-dien-1-yl)methylurea
SMILESCC1C=C(CNC(N)=O)C=CC1
InChIInChI=1S/C9H14N2O/c1-7-3-2-4-8(5-7)6-11-9(10)12/h2,4-5,7H,3,6H2,1H3,(H3,10,11,12)
InChIKeyBQASAGXRRKWORC-UHFFFAOYSA-N
XLogP1.18
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(6-Fluoro-3-methylidenehepta-4,6-dien-2-yl)urea
CID 123389312
(3-Fluoro-6-methylidenecyclohexa-2,4-dien-1-yl)urea
CID 123540131
[(2Z)-3-fluoro-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]urea
CID 142108318
(6-Fluorocyclohexa-1,5-dien-1-yl)methylurea
CID 144293774
(6-Fluoro-4-methylcyclohepta-1,3,5-trien-1-yl)methylurea
CID 163975649
Cyclohexa-1,5-dien-1-ylmethylurea
CID 18766888
(5-Chloro-4-ethylcyclohexa-1,5-dien-1-yl)methylurea
CID 70802426
2-Ethylhepta-2,4-dienylurea
CID 89030350
[(4Z,6Z)-3-methylideneocta-4,6-dienyl]urea
CID 89058335
1-(Cyclohexa-1,5-dien-1-ylmethyl)-3-propylurea
CID 89168501
1-(Cyclohexa-1,3-dien-1-ylmethyl)-3-methylurea
CID 89168612
1-Carbamoyl-1-methyl-3-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]urea
CID 89640106

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexa-1,5-dien-1-yl)methylurea?
The IUPAC name of (3-methylcyclohexa-1,5-dien-1-yl)methylurea (CID 138478221) is (3-methylcyclohexa-1,5-dien-1-yl)methylurea.
What is the SMILES notation for (3-methylcyclohexa-1,5-dien-1-yl)methylurea?
The canonical SMILES for (3-methylcyclohexa-1,5-dien-1-yl)methylurea is CC1C=C(CNC(N)=O)C=CC1.
What is the InChIKey of (3-methylcyclohexa-1,5-dien-1-yl)methylurea?
The InChIKey is BQASAGXRRKWORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7-3-2-4-8(5-7)6-11-9(10)12/h2,4-5,7H,3,6H2,1H3,(H3,10,11,12).
What are the key properties of (3-methylcyclohexa-1,5-dien-1-yl)methylurea?
(3-methylcyclohexa-1,5-dien-1-yl)methylurea has a molecular weight of 166.22 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexa-1,5-dien-1-yl)methylurea is sourced from PubChem (CID 138478221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).