3-amino-7-nitroisoquinoline-4-carboxamide

C10H8N4O3 — CID 5306867

IUPAC3-amino-7-nitroisoquinoline-4-carboxamide
SMILESNC(=O)c1c(N)ncc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C10H8N4O3/c11-9-8(10(12)15)7-2-1-6(14(16)17)3-5(7)4-13-9/h1-4H,(H2,11,13)(H2,12,15)
InChIKeyUFDHCFIEWMDVGE-UHFFFAOYSA-N
MW232.20 g/mol
LogP0.82
Rot. Bonds2

About 3-amino-7-nitroisoquinoline-4-carboxamide

3-amino-7-nitroisoquinoline-4-carboxamide (PubChem CID 5306867) has the molecular formula C10H8N4O3 and a molecular weight of 232.20 g/mol. Its IUPAC name is 3-amino-7-nitroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-amino-7-nitroisoquinoline-4-carboxamide
PubChem CID5306867
Molecular FormulaC10H8N4O3
Molecular Weight232.20 g/mol
Exact Mass232.06
IUPAC Name3-amino-7-nitroisoquinoline-4-carboxamide
SMILESNC(=O)c1c(N)ncc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C10H8N4O3/c11-9-8(10(12)15)7-2-1-6(14(16)17)3-5(7)4-13-9/h1-4H,(H2,11,13)(H2,12,15)
InChIKeyUFDHCFIEWMDVGE-UHFFFAOYSA-N
XLogP0.82
TPSA125.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

(4-bromo-7-nitroisoquinolin-3-yl)methanol
CID 152705347
4-(3-nitrophenanthridin-9-yl)aniline
CID 154205991
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CID 70189647
2-methyl-6-nitroquinoline-4-carboxamide
CID 22397065
8-nitrophenanthridin-6-amine
CID 90682315
3-amino-5-nitrothieno[2,3-b]pyridine-2-carboxamide
CID 6611040
3-amino-3,3-difluoroprop-1-en-2-ol;6-nitro-1-pyrrolidin-1-ylphthalazine
CID 155582078
4-amino-2-(3-nitrophenyl)thieno[3,2-c]pyridine-7-carboxylic acid
CID 91022180
3-methyl-7-nitro-1,4-benzodiazepin-2-one
CID 54061398
3-nitroacridin-9-amine
CID 26592
2-nitrophenanthridine
CID 15065495
1,4-dichloro-6-nitrophthalazine
CID 10800302

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-nitroisoquinoline-4-carboxamide?
The IUPAC name of 3-amino-7-nitroisoquinoline-4-carboxamide (CID 5306867) is 3-amino-7-nitroisoquinoline-4-carboxamide.
What is the SMILES notation for 3-amino-7-nitroisoquinoline-4-carboxamide?
The canonical SMILES for 3-amino-7-nitroisoquinoline-4-carboxamide is NC(=O)c1c(N)ncc2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 3-amino-7-nitroisoquinoline-4-carboxamide?
The InChIKey is UFDHCFIEWMDVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O3/c11-9-8(10(12)15)7-2-1-6(14(16)17)3-5(7)4-13-9/h1-4H,(H2,11,13)(H2,12,15).
What are the key properties of 3-amino-7-nitroisoquinoline-4-carboxamide?
3-amino-7-nitroisoquinoline-4-carboxamide has a molecular weight of 232.20 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-nitroisoquinoline-4-carboxamide is sourced from PubChem (CID 5306867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).