3-(aminomethyl)-6-chloro-2-methyl-4-(4-nitrophenoxy)isoquinolin-1-one

C17H14ClN3O4 — CID 22175315

IUPAC3-(aminomethyl)-6-chloro-2-methyl-4-(4-nitrophenoxy)isoquinolin-1-one
SMILESCn1c(CN)c(Oc2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C17H14ClN3O4/c1-20-15(9-19)16(14-8-10(18)2-7-13(14)17(20)22)25-12-5-3-11(4-6-12)21(23)24/h2-8H,9,19H2,1H3
InChIKeyCQYZTNYSRZSZAL-UHFFFAOYSA-N
MW359.77 g/mol
LogP3.35
Rot. Bonds4

About 3-(aminomethyl)-6-chloro-2-methyl-4-(4-nitrophenoxy)isoquinolin-1-one

3-(aminomethyl)-6-chloro-2-methyl-4-(4-nitrophenoxy)isoquinolin-1-one (PubChem CID 22175315) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 g/mol. Its IUPAC name is 3-(aminomethyl)-6-chloro-2-methyl-4-(4-nitrophenoxy)isoquinolin-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-6-chloro-2-methyl-4-(4-nitrophenoxy)isoquinolin-1-one
PubChem CID22175315
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
IUPAC Name3-(aminomethyl)-6-chloro-2-methyl-4-(4-nitrophenoxy)isoquinolin-1-one
SMILESCn1c(CN)c(Oc2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C17H14ClN3O4/c1-20-15(9-19)16(14-8-10(18)2-7-13(14)17(20)22)25-12-5-3-11(4-6-12)21(23)24/h2-8H,9,19H2,1H3
InChIKeyCQYZTNYSRZSZAL-UHFFFAOYSA-N
XLogP3.35
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-chloro-2-methyl-4-(4-nitrophenoxy)isoquinolin-1-one?
The IUPAC name of 3-(aminomethyl)-6-chloro-2-methyl-4-(4-nitrophenoxy)isoquinolin-1-one (CID 22175315) is 3-(aminomethyl)-6-chloro-2-methyl-4-(4-nitrophenoxy)isoquinolin-1-one.
What is the SMILES notation for 3-(aminomethyl)-6-chloro-2-methyl-4-(4-nitrophenoxy)isoquinolin-1-one?
The canonical SMILES for 3-(aminomethyl)-6-chloro-2-methyl-4-(4-nitrophenoxy)isoquinolin-1-one is Cn1c(CN)c(Oc2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc2c1=O.
What is the InChIKey of 3-(aminomethyl)-6-chloro-2-methyl-4-(4-nitrophenoxy)isoquinolin-1-one?
The InChIKey is CQYZTNYSRZSZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4/c1-20-15(9-19)16(14-8-10(18)2-7-13(14)17(20)22)25-12-5-3-11(4-6-12)21(23)24/h2-8H,9,19H2,1H3.
What are the key properties of 3-(aminomethyl)-6-chloro-2-methyl-4-(4-nitrophenoxy)isoquinolin-1-one?
3-(aminomethyl)-6-chloro-2-methyl-4-(4-nitrophenoxy)isoquinolin-1-one has a molecular weight of 359.77 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-chloro-2-methyl-4-(4-nitrophenoxy)isoquinolin-1-one is sourced from PubChem (CID 22175315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).