N-[4-(2,5-dihydropyrrol-1-yl)-6-methylcyclohexa-1,5-dien-1-yl]formamide

C12H16N2O — CID 89215095

IUPACN-[4-(2,5-dihydropyrrol-1-yl)-6-methylcyclohexa-1,5-dien-1-yl]formamide
SMILESCC1=CC(N2CC=CC2)CC=C1NC=O
InChIInChI=1S/C12H16N2O/c1-10-8-11(14-6-2-3-7-14)4-5-12(10)13-9-15/h2-3,5,8-9,11H,4,6-7H2,1H3,(H,13,15)
InChIKeyYCAADRAHJMAEAG-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.21
Rot. Bonds3

About N-[4-(2,5-dihydropyrrol-1-yl)-6-methylcyclohexa-1,5-dien-1-yl]formamide

N-[4-(2,5-dihydropyrrol-1-yl)-6-methylcyclohexa-1,5-dien-1-yl]formamide (PubChem CID 89215095) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is N-[4-(2,5-dihydropyrrol-1-yl)-6-methylcyclohexa-1,5-dien-1-yl]formamide.

Molecular Properties

Compound NameN-[4-(2,5-dihydropyrrol-1-yl)-6-methylcyclohexa-1,5-dien-1-yl]formamide
PubChem CID89215095
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC NameN-[4-(2,5-dihydropyrrol-1-yl)-6-methylcyclohexa-1,5-dien-1-yl]formamide
SMILESCC1=CC(N2CC=CC2)CC=C1NC=O
InChIInChI=1S/C12H16N2O/c1-10-8-11(14-6-2-3-7-14)4-5-12(10)13-9-15/h2-3,5,8-9,11H,4,6-7H2,1H3,(H,13,15)
InChIKeyYCAADRAHJMAEAG-UHFFFAOYSA-N
XLogP1.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1,5-diethyl-2-methyl-2H-pyridin-3-yl)formamide
CID 57234254
N-(4H-quinolizin-1-ylmethyl)formamide
CID 88051471
N-(3-isocyanato-6-methylcyclohexa-1,5-dien-1-yl)formamide
CID 89604090
N-[(2E,4Z)-1-pyrrolidin-1-ylhepta-2,4-dien-3-yl]formamide
CID 139317795
2,5,6,7-Tetrahydropyrrolo[3,4-b]pyridine-1-carbaldehyde
CID 141509999
(2Z)-5-methyl-2-(methylaminomethylidene)pyridine-1-carbaldehyde
CID 142995202
N-[7-[(dimethylamino)methyl]-5,5-dimethylcyclohepta-1,3,6-trien-1-yl]formamide
CID 143038779
N,4-dimethylcyclohepta-1,4,6-trien-1-amine;N-propylformamide
CID 143511069
N,3-dimethylcyclohepta-1,3,6-trien-1-amine;N-propan-2-ylformamide
CID 143511481
N-[(2E,4E,5Z)-4-[(3E)-3-[(4-chloro-2-methylidene-1-pyridinyl)methylidene]pentan-2-ylidene]octa-2,5,7-trien-3-yl]formamide
CID 144080572
N-ethyl-4-methylcyclohepta-1,3,6-trien-1-amine;formamide
CID 144351805
N-[(E)-1-[(3R)-5-ethenyl-3-methyl-2,3-dihydro-1H-pyrrol-4-yl]prop-1-en-2-yl]formamide
CID 174075913

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dihydropyrrol-1-yl)-6-methylcyclohexa-1,5-dien-1-yl]formamide?
The IUPAC name of N-[4-(2,5-dihydropyrrol-1-yl)-6-methylcyclohexa-1,5-dien-1-yl]formamide (CID 89215095) is N-[4-(2,5-dihydropyrrol-1-yl)-6-methylcyclohexa-1,5-dien-1-yl]formamide.
What is the SMILES notation for N-[4-(2,5-dihydropyrrol-1-yl)-6-methylcyclohexa-1,5-dien-1-yl]formamide?
The canonical SMILES for N-[4-(2,5-dihydropyrrol-1-yl)-6-methylcyclohexa-1,5-dien-1-yl]formamide is CC1=CC(N2CC=CC2)CC=C1NC=O.
What is the InChIKey of N-[4-(2,5-dihydropyrrol-1-yl)-6-methylcyclohexa-1,5-dien-1-yl]formamide?
The InChIKey is YCAADRAHJMAEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-10-8-11(14-6-2-3-7-14)4-5-12(10)13-9-15/h2-3,5,8-9,11H,4,6-7H2,1H3,(H,13,15).
What are the key properties of N-[4-(2,5-dihydropyrrol-1-yl)-6-methylcyclohexa-1,5-dien-1-yl]formamide?
N-[4-(2,5-dihydropyrrol-1-yl)-6-methylcyclohexa-1,5-dien-1-yl]formamide has a molecular weight of 204.27 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dihydropyrrol-1-yl)-6-methylcyclohexa-1,5-dien-1-yl]formamide is sourced from PubChem (CID 89215095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).