N-[5,6-bis(methylimino)cyclohexa-1,3-dien-1-yl]propanamide

C11H15N3O — CID 139421904

IUPACN-[5,6-bis(methylimino)cyclohexa-1,3-dien-1-yl]propanamide
SMILESCCC(=O)NC1=CC=CC(=N\C)/C1=N\C
InChIInChI=1S/C11H15N3O/c1-4-10(15)14-9-7-5-6-8(12-2)11(9)13-3/h5-7H,4H2,1-3H3,(H,14,15)/b12-8+,13-11+
InChIKeyYYMVBCYVCXNZEH-UHSWXSRBSA-N
MW205.26 g/mol
LogP1.11
Rot. Bonds2

About N-[5,6-bis(methylimino)cyclohexa-1,3-dien-1-yl]propanamide

N-[5,6-bis(methylimino)cyclohexa-1,3-dien-1-yl]propanamide (PubChem CID 139421904) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is N-[5,6-bis(methylimino)cyclohexa-1,3-dien-1-yl]propanamide.

Molecular Properties

Compound NameN-[5,6-bis(methylimino)cyclohexa-1,3-dien-1-yl]propanamide
PubChem CID139421904
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC NameN-[5,6-bis(methylimino)cyclohexa-1,3-dien-1-yl]propanamide
SMILESCCC(=O)NC1=CC=CC(=N\C)/C1=N\C
InChIInChI=1S/C11H15N3O/c1-4-10(15)14-9-7-5-6-8(12-2)11(9)13-3/h5-7H,4H2,1-3H3,(H,14,15)/b12-8+,13-11+
InChIKeyYYMVBCYVCXNZEH-UHSWXSRBSA-N
XLogP1.11
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 177040421
CID 177040421
CID 20067061
CID 20067061
CID 66653358
CID 66653358
CID 67894433
CID 67894433
CID 70353542
CID 70353542
CID 70353586
CID 70353586
CID 91474215
CID 91474215
CID 129640147
CID 129640147
CID 141038440
CID 141038440
CID 142953943
CID 142953943
CID 143053425
CID 143053425
CID 143215639
CID 143215639

Frequently Asked Questions

What is the IUPAC name of N-[5,6-bis(methylimino)cyclohexa-1,3-dien-1-yl]propanamide?
The IUPAC name of N-[5,6-bis(methylimino)cyclohexa-1,3-dien-1-yl]propanamide (CID 139421904) is N-[5,6-bis(methylimino)cyclohexa-1,3-dien-1-yl]propanamide.
What is the SMILES notation for N-[5,6-bis(methylimino)cyclohexa-1,3-dien-1-yl]propanamide?
The canonical SMILES for N-[5,6-bis(methylimino)cyclohexa-1,3-dien-1-yl]propanamide is CCC(=O)NC1=CC=CC(=N\C)/C1=N\C.
What is the InChIKey of N-[5,6-bis(methylimino)cyclohexa-1,3-dien-1-yl]propanamide?
The InChIKey is YYMVBCYVCXNZEH-UHSWXSRBSA-N. The full InChI is InChI=1S/C11H15N3O/c1-4-10(15)14-9-7-5-6-8(12-2)11(9)13-3/h5-7H,4H2,1-3H3,(H,14,15)/b12-8+,13-11+.
What are the key properties of N-[5,6-bis(methylimino)cyclohexa-1,3-dien-1-yl]propanamide?
N-[5,6-bis(methylimino)cyclohexa-1,3-dien-1-yl]propanamide has a molecular weight of 205.26 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,6-bis(methylimino)cyclohexa-1,3-dien-1-yl]propanamide is sourced from PubChem (CID 139421904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).