N-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]formamide

C10H13NO — CID 143561422

IUPACN-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]formamide
SMILESCC1=CC=C(CNC=O)C=CC1
InChIInChI=1S/C10H13NO/c1-9-3-2-4-10(6-5-9)7-11-8-12/h2,4-6,8H,3,7H2,1H3,(H,11,12)
InChIKeyZRCDBKDACNGKMT-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.57
Rot. Bonds3

About N-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]formamide

N-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]formamide (PubChem CID 143561422) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is N-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]formamide.

Molecular Properties

Compound NameN-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]formamide
PubChem CID143561422
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC NameN-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]formamide
SMILESCC1=CC=C(CNC=O)C=CC1
InChIInChI=1S/C10H13NO/c1-9-3-2-4-10(6-5-9)7-11-8-12/h2,4-6,8H,3,7H2,1H3,(H,11,12)
InChIKeyZRCDBKDACNGKMT-UHFFFAOYSA-N
XLogP1.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]formamide?
The IUPAC name of N-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]formamide (CID 143561422) is N-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]formamide.
What is the SMILES notation for N-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]formamide?
The canonical SMILES for N-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]formamide is CC1=CC=C(CNC=O)C=CC1.
What is the InChIKey of N-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]formamide?
The InChIKey is ZRCDBKDACNGKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-9-3-2-4-10(6-5-9)7-11-8-12/h2,4-6,8H,3,7H2,1H3,(H,11,12).
What are the key properties of N-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]formamide?
N-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]formamide has a molecular weight of 163.22 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]formamide is sourced from PubChem (CID 143561422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).