(2-chloro-5-methoxycarbonylphenyl)-hydroxyazanium

C8H9ClNO3+ — CID 144877713

IUPAC(2-chloro-5-methoxycarbonylphenyl)-hydroxyazanium
SMILESCOC(=O)c1ccc(Cl)c([NH2+]O)c1
InChIInChI=1S/C8H8ClNO3/c1-13-8(11)5-2-3-6(9)7(4-5)10-12/h2-4,10,12H,1H3/p+1
InChIKeyWNUWUIZUFDIPJO-UHFFFAOYSA-O
MW202.62 g/mol
LogP0.71
Rot. Bonds2

About (2-chloro-5-methoxycarbonylphenyl)-hydroxyazanium

(2-chloro-5-methoxycarbonylphenyl)-hydroxyazanium (PubChem CID 144877713) has the molecular formula C8H9ClNO3+ and a molecular weight of 202.62 g/mol. Its IUPAC name is (2-chloro-5-methoxycarbonylphenyl)-hydroxyazanium.

Molecular Properties

Compound Name(2-chloro-5-methoxycarbonylphenyl)-hydroxyazanium
PubChem CID144877713
Molecular FormulaC8H9ClNO3+
Molecular Weight202.62 g/mol
Exact Mass202.03
IUPAC Name(2-chloro-5-methoxycarbonylphenyl)-hydroxyazanium
SMILESCOC(=O)c1ccc(Cl)c([NH2+]O)c1
InChIInChI=1S/C8H8ClNO3/c1-13-8(11)5-2-3-6(9)7(4-5)10-12/h2-4,10,12H,1H3/p+1
InChIKeyWNUWUIZUFDIPJO-UHFFFAOYSA-O
XLogP0.71
TPSA63.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.62
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-3-hydroxybenzoate
CID 11819787
ethane;hydroxy-[5-methoxycarbonyl-2-[(Z)-prop-1-enyl]phenyl]azanium
CID 171501918
methyl 4-chloro-3-(dimethylcarbamoyloxy)benzoate
CID 102226652
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
methyl 4-chloro-3-(dibromomethyl)benzoate
CID 155366395
methyl 4-chloro-3-(phenylcarbamoylamino)benzoate
CID 110423296
methyl 4-chloro-3-[(2,4-dichlorophenyl)carbamoylamino]benzoate
CID 108992420
methyl 4-[4-(3,4-dichlorobenzoyl)benzoyl]benzoate
CID 10409472
methyl 4-(3,4-dichlorophenyl)benzoate
CID 18526057
methyl 3-chloro-4-chlorosulfanylbenzoate
CID 142417308
methyl 4-chloro-3-(pentan-3-ylamino)benzoate
CID 43714787
methyl 4-chloro-3-[[2-(2-chloroanilino)-2-oxoacetyl]amino]benzoate
CID 108987050

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methoxycarbonylphenyl)-hydroxyazanium?
The IUPAC name of (2-chloro-5-methoxycarbonylphenyl)-hydroxyazanium (CID 144877713) is (2-chloro-5-methoxycarbonylphenyl)-hydroxyazanium.
What is the SMILES notation for (2-chloro-5-methoxycarbonylphenyl)-hydroxyazanium?
The canonical SMILES for (2-chloro-5-methoxycarbonylphenyl)-hydroxyazanium is COC(=O)c1ccc(Cl)c([NH2+]O)c1.
What is the InChIKey of (2-chloro-5-methoxycarbonylphenyl)-hydroxyazanium?
The InChIKey is WNUWUIZUFDIPJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H8ClNO3/c1-13-8(11)5-2-3-6(9)7(4-5)10-12/h2-4,10,12H,1H3/p+1.
What are the key properties of (2-chloro-5-methoxycarbonylphenyl)-hydroxyazanium?
(2-chloro-5-methoxycarbonylphenyl)-hydroxyazanium has a molecular weight of 202.62 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methoxycarbonylphenyl)-hydroxyazanium is sourced from PubChem (CID 144877713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).