5-nitro-2-(pyridin-1-ium-4-ylmethyl)benzaldehyde chloride

C13H11ClN2O3 — CID 139094465

IUPAC5-nitro-2-(pyridin-1-ium-4-ylmethyl)benzaldehyde chloride
SMILESO=Cc1cc([N+](=O)[O-])ccc1Cc1cc[nH+]cc1.[Cl-]
InChIInChI=1S/C13H10N2O3.ClH/c16-9-12-8-13(15(17)18)2-1-11(12)7-10-3-5-14-6-4-10;/h1-6,8-9H,7H2;1H
InChIKeyCTUZUZQHERLIDQ-UHFFFAOYSA-N
MW278.70 g/mol
LogP-1.18
Rot. Bonds4

About 5-nitro-2-(pyridin-1-ium-4-ylmethyl)benzaldehyde chloride

5-nitro-2-(pyridin-1-ium-4-ylmethyl)benzaldehyde chloride (PubChem CID 139094465) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.70 g/mol. Its IUPAC name is 5-nitro-2-(pyridin-1-ium-4-ylmethyl)benzaldehyde chloride.

Molecular Properties

Compound Name5-nitro-2-(pyridin-1-ium-4-ylmethyl)benzaldehyde chloride
PubChem CID139094465
Molecular FormulaC13H11ClN2O3
Molecular Weight278.70 g/mol
Exact Mass278.05
IUPAC Name5-nitro-2-(pyridin-1-ium-4-ylmethyl)benzaldehyde chloride
SMILESO=Cc1cc([N+](=O)[O-])ccc1Cc1cc[nH+]cc1.[Cl-]
InChIInChI=1S/C13H10N2O3.ClH/c16-9-12-8-13(15(17)18)2-1-11(12)7-10-3-5-14-6-4-10;/h1-6,8-9H,7H2;1H
InChIKeyCTUZUZQHERLIDQ-UHFFFAOYSA-N
XLogP-1.18
TPSA74.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 5-1.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-(2-bromoethoxy)-5-nitrobenzaldehyde
CID 14050433
2-decoxy-5-nitrobenzaldehyde
CID 25058968
2-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-5-nitrobenzaldehyde
CID 129081716
(E)-3-[2-[(2-iodo-4-nitrophenyl)methyl]-5-nitrophenyl]prop-2-enal
CID 102005479
methyl 3-(2-formyl-4-nitrophenoxy)propanoate
CID 63950739
methyl 2-[3-(2-formyl-4-nitrophenoxy)-4-methoxyphenyl]acetate
CID 86677221
4-(2-formyl-4-nitrophenoxy)butanenitrile
CID 43471249
2-(2-formylphenyl)-5-nitrobenzaldehyde
CID 102487108
2-ethylsulfanyl-5-nitrobenzaldehyde
CID 59191772
2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 8808860
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484
2-(2-hydroxypropoxy)-5-nitrobenzaldehyde
CID 60884121

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(pyridin-1-ium-4-ylmethyl)benzaldehyde chloride?
The IUPAC name of 5-nitro-2-(pyridin-1-ium-4-ylmethyl)benzaldehyde chloride (CID 139094465) is 5-nitro-2-(pyridin-1-ium-4-ylmethyl)benzaldehyde chloride.
What is the SMILES notation for 5-nitro-2-(pyridin-1-ium-4-ylmethyl)benzaldehyde chloride?
The canonical SMILES for 5-nitro-2-(pyridin-1-ium-4-ylmethyl)benzaldehyde chloride is O=Cc1cc([N+](=O)[O-])ccc1Cc1cc[nH+]cc1.[Cl-].
What is the InChIKey of 5-nitro-2-(pyridin-1-ium-4-ylmethyl)benzaldehyde chloride?
The InChIKey is CTUZUZQHERLIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3.ClH/c16-9-12-8-13(15(17)18)2-1-11(12)7-10-3-5-14-6-4-10;/h1-6,8-9H,7H2;1H.
What are the key properties of 5-nitro-2-(pyridin-1-ium-4-ylmethyl)benzaldehyde chloride?
5-nitro-2-(pyridin-1-ium-4-ylmethyl)benzaldehyde chloride has a molecular weight of 278.70 g/mol, XLogP of -1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(pyridin-1-ium-4-ylmethyl)benzaldehyde chloride is sourced from PubChem (CID 139094465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).