4-amino-3,5,6-trichloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide

C14H11Cl3N5O3+ — CID 135911889

IUPAC4-amino-3,5,6-trichloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide
SMILESC/C(=N/NC(=O)c1[nH+]c(Cl)c(Cl)c(N)c1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10Cl3N5O3/c1-6(7-2-4-8(5-3-7)22(24)25)20-21-14(23)12-9(15)11(18)10(16)13(17)19-12/h2-5H,1H3,(H2,18,19)(H,21,23)/p+1/b20-6-
InChIKeyIHHSOROKSOHGFR-IOXNKQMXSA-O
MW403.63 g/mol
LogP3.11
Rot. Bonds4

About 4-amino-3,5,6-trichloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide

4-amino-3,5,6-trichloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide (PubChem CID 135911889) has the molecular formula C14H11Cl3N5O3+ and a molecular weight of 403.63 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name4-amino-3,5,6-trichloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide
PubChem CID135911889
Molecular FormulaC14H11Cl3N5O3+
Molecular Weight403.63 g/mol
Exact Mass401.99
IUPAC Name4-amino-3,5,6-trichloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide
SMILESC/C(=N/NC(=O)c1[nH+]c(Cl)c(Cl)c(N)c1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10Cl3N5O3/c1-6(7-2-4-8(5-3-7)22(24)25)20-21-14(23)12-9(15)11(18)10(16)13(17)19-12/h2-5H,1H3,(H2,18,19)(H,21,23)/p+1/b20-6-
InChIKeyIHHSOROKSOHGFR-IOXNKQMXSA-O
XLogP3.11
TPSA124.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.63
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 5396833
4-amino-3,5,6-trichloro-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide
CID 135850551
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-4-nitrobenzamide
CID 5438350
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758
2-amino-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 796032
3-nitro-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 4148309
3-bromo-N-[(E)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 7183815
N-[(Z)-1-(4-iodophenyl)ethylideneamino]-4-nitrobenzamide
CID 9014822
N-[1-(4-nitrophenyl)ethylideneamino]pyrazine-2-carboxamide
CID 3836792
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 5339753
4-ethoxy-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 3516509
4-nitro-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]benzamide
CID 5217077

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trichloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide?
The IUPAC name of 4-amino-3,5,6-trichloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide (CID 135911889) is 4-amino-3,5,6-trichloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 4-amino-3,5,6-trichloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide?
The canonical SMILES for 4-amino-3,5,6-trichloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide is C/C(=N/NC(=O)c1[nH+]c(Cl)c(Cl)c(N)c1Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-amino-3,5,6-trichloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide?
The InChIKey is IHHSOROKSOHGFR-IOXNKQMXSA-O. The full InChI is InChI=1S/C14H10Cl3N5O3/c1-6(7-2-4-8(5-3-7)22(24)25)20-21-14(23)12-9(15)11(18)10(16)13(17)19-12/h2-5H,1H3,(H2,18,19)(H,21,23)/p+1/b20-6-.
What are the key properties of 4-amino-3,5,6-trichloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide?
4-amino-3,5,6-trichloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide has a molecular weight of 403.63 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5,6-trichloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 135911889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).