N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]quinoline-2-carboxamide

C16H14N4O — CID 42994985

IUPACN-[(E)-(1-methylpyrrol-2-yl)methylideneamino]quinoline-2-carboxamide
SMILESCn1cccc1/C=N/NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C16H14N4O/c1-20-10-4-6-13(20)11-17-19-16(21)15-9-8-12-5-2-3-7-14(12)18-15/h2-11H,1H3,(H,19,21)/b17-11+
InChIKeyGZSBTAXUQKKOMZ-GZTJUZNOSA-N
MW278.32 g/mol
LogP2.34
Rot. Bonds3

About N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]quinoline-2-carboxamide

N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]quinoline-2-carboxamide (PubChem CID 42994985) has the molecular formula C16H14N4O and a molecular weight of 278.32 g/mol. Its IUPAC name is N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(1-methylpyrrol-2-yl)methylideneamino]quinoline-2-carboxamide
PubChem CID42994985
Molecular FormulaC16H14N4O
Molecular Weight278.32 g/mol
Exact Mass278.12
IUPAC NameN-[(E)-(1-methylpyrrol-2-yl)methylideneamino]quinoline-2-carboxamide
SMILESCn1cccc1/C=N/NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C16H14N4O/c1-20-10-4-6-13(20)11-17-19-16(21)15-9-8-12-5-2-3-7-14(12)18-15/h2-11H,1H3,(H,19,21)/b17-11+
InChIKeyGZSBTAXUQKKOMZ-GZTJUZNOSA-N
XLogP2.34
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1-methylpyrrol-2-yl)methylideneamino]pyrazine-2-carboxamide
CID 668426
N-[(E)-pyridin-4-ylmethylideneamino]quinoline-2-carboxamide
CID 6906634
[(E)-(1-methylpyrrol-2-yl)methylideneamino]carbamic acid
CID 23220001
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]quinoline-2-carboxamide
CID 3710730
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]thiophene-2-carboxamide
CID 6880392
N-[(1-methylpyrrol-2-yl)methylideneamino]pyridine-3-carboxamide
CID 760108
N-[(E)-2-quinolin-2-ylethylideneamino]quinoline-2-carboxamide
CID 177489963
N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]quinoline-2-carboxamide
CID 3647905
N-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]propanamide
CID 45123007
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]quinoline-2-carboxamide
CID 2401258
N-[(4,5-dibromofuran-2-yl)methylideneamino]quinoline-2-carboxamide
CID 2311190
1-[(Z)-(1-methylpyrrol-2-yl)methylideneamino]-3-phenylurea
CID 6450773

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]quinoline-2-carboxamide?
The IUPAC name of N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]quinoline-2-carboxamide (CID 42994985) is N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]quinoline-2-carboxamide.
What is the SMILES notation for N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]quinoline-2-carboxamide?
The canonical SMILES for N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]quinoline-2-carboxamide is Cn1cccc1/C=N/NC(=O)c1ccc2ccccc2n1.
What is the InChIKey of N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]quinoline-2-carboxamide?
The InChIKey is GZSBTAXUQKKOMZ-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H14N4O/c1-20-10-4-6-13(20)11-17-19-16(21)15-9-8-12-5-2-3-7-14(12)18-15/h2-11H,1H3,(H,19,21)/b17-11+.
What are the key properties of N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]quinoline-2-carboxamide?
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]quinoline-2-carboxamide has a molecular weight of 278.32 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]quinoline-2-carboxamide is sourced from PubChem (CID 42994985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).