4-amino-3,5,6-trichloro-N-(1,3-dihydroinden-2-ylideneamino)pyridin-1-ium-2-carboxamide

C15H12Cl3N4O+ — CID 135577234

IUPAC4-amino-3,5,6-trichloro-N-(1,3-dihydroinden-2-ylideneamino)pyridin-1-ium-2-carboxamide
SMILESNc1c(Cl)c(Cl)[nH+]c(C(=O)NN=C2Cc3ccccc3C2)c1Cl
InChIInChI=1S/C15H11Cl3N4O/c16-10-12(19)11(17)14(18)20-13(10)15(23)22-21-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2,(H2,19,20)(H,22,23)/p+1
InChIKeyKOOFTHGBKHUBRM-UHFFFAOYSA-O
MW370.65 g/mol
LogP2.93
Rot. Bonds2

About 4-amino-3,5,6-trichloro-N-(1,3-dihydroinden-2-ylideneamino)pyridin-1-ium-2-carboxamide

4-amino-3,5,6-trichloro-N-(1,3-dihydroinden-2-ylideneamino)pyridin-1-ium-2-carboxamide (PubChem CID 135577234) has the molecular formula C15H12Cl3N4O+ and a molecular weight of 370.65 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloro-N-(1,3-dihydroinden-2-ylideneamino)pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name4-amino-3,5,6-trichloro-N-(1,3-dihydroinden-2-ylideneamino)pyridin-1-ium-2-carboxamide
PubChem CID135577234
Molecular FormulaC15H12Cl3N4O+
Molecular Weight370.65 g/mol
Exact Mass369.01
IUPAC Name4-amino-3,5,6-trichloro-N-(1,3-dihydroinden-2-ylideneamino)pyridin-1-ium-2-carboxamide
SMILESNc1c(Cl)c(Cl)[nH+]c(C(=O)NN=C2Cc3ccccc3C2)c1Cl
InChIInChI=1S/C15H11Cl3N4O/c16-10-12(19)11(17)14(18)20-13(10)15(23)22-21-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2,(H2,19,20)(H,22,23)/p+1
InChIKeyKOOFTHGBKHUBRM-UHFFFAOYSA-O
XLogP2.93
TPSA81.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.65
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

4-amino-3,5,6-trichloro-N-[(Z)-1-phenylbutylideneamino]pyridin-1-ium-2-carboxamide
CID 135867652
4-amino-3,5,6-trichloro-N-[(Z)-[(5R)-3,3,5-trimethylcyclohexylidene]amino]pyridin-1-ium-2-carboxamide
CID 135830107
4-amino-3,5,6-trichloro-N-[(Z)-3-phenylpropylideneamino]pyridin-1-ium-2-carboxamide
CID 135938159
4-amino-3,5,6-trichloro-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide
CID 135850551
N-(1,3-dihydroinden-2-ylideneamino)-4-fluorobenzamide
CID 9016757
N-(1,3-dihydroinden-2-ylideneamino)thiophene-2-carboxamide
CID 4923007
4-amino-3,5,6-trichloro-N-[(E)-2-ethylbutylideneamino]pyridin-1-ium-2-carboxamide
CID 135850574
4-amino-3,5,6-trichloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide
CID 135911889
4-amino-3,5,6-trichloro-N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide
CID 135905967
N-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]benzamide
CID 9410916
2-(4-bromo-2-chlorophenoxy)-N-(1,3-dihydroinden-2-ylideneamino)acetamide
CID 4923053
2-(2-chlorophenoxy)-N-(1,3-dihydroinden-2-ylideneamino)acetamide
CID 4923025

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trichloro-N-(1,3-dihydroinden-2-ylideneamino)pyridin-1-ium-2-carboxamide?
The IUPAC name of 4-amino-3,5,6-trichloro-N-(1,3-dihydroinden-2-ylideneamino)pyridin-1-ium-2-carboxamide (CID 135577234) is 4-amino-3,5,6-trichloro-N-(1,3-dihydroinden-2-ylideneamino)pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 4-amino-3,5,6-trichloro-N-(1,3-dihydroinden-2-ylideneamino)pyridin-1-ium-2-carboxamide?
The canonical SMILES for 4-amino-3,5,6-trichloro-N-(1,3-dihydroinden-2-ylideneamino)pyridin-1-ium-2-carboxamide is Nc1c(Cl)c(Cl)[nH+]c(C(=O)NN=C2Cc3ccccc3C2)c1Cl.
What is the InChIKey of 4-amino-3,5,6-trichloro-N-(1,3-dihydroinden-2-ylideneamino)pyridin-1-ium-2-carboxamide?
The InChIKey is KOOFTHGBKHUBRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H11Cl3N4O/c16-10-12(19)11(17)14(18)20-13(10)15(23)22-21-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2,(H2,19,20)(H,22,23)/p+1.
What are the key properties of 4-amino-3,5,6-trichloro-N-(1,3-dihydroinden-2-ylideneamino)pyridin-1-ium-2-carboxamide?
4-amino-3,5,6-trichloro-N-(1,3-dihydroinden-2-ylideneamino)pyridin-1-ium-2-carboxamide has a molecular weight of 370.65 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5,6-trichloro-N-(1,3-dihydroinden-2-ylideneamino)pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 135577234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).