N-(1H-indol-5-yl)-6-nitroquinazolin-4-amine;hydrochloride

C16H12ClN5O2 — CID 23366741

IUPACN-(1H-indol-5-yl)-6-nitroquinazolin-4-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2ncnc(Nc3ccc4[nH]ccc4c3)c2c1
InChIInChI=1S/C16H11N5O2.ClH/c22-21(23)12-2-4-15-13(8-12)16(19-9-18-15)20-11-1-3-14-10(7-11)5-6-17-14;/h1-9,17H,(H,18,19,20);1H
InChIKeyJOKAFFYLEIRIGI-UHFFFAOYSA-N
MW341.76 g/mol
LogP4.18
Rot. Bonds3

About N-(1H-indol-5-yl)-6-nitroquinazolin-4-amine;hydrochloride

N-(1H-indol-5-yl)-6-nitroquinazolin-4-amine;hydrochloride (PubChem CID 23366741) has the molecular formula C16H12ClN5O2 and a molecular weight of 341.76 g/mol. Its IUPAC name is N-(1H-indol-5-yl)-6-nitroquinazolin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(1H-indol-5-yl)-6-nitroquinazolin-4-amine;hydrochloride
PubChem CID23366741
Molecular FormulaC16H12ClN5O2
Molecular Weight341.76 g/mol
Exact Mass341.07
IUPAC NameN-(1H-indol-5-yl)-6-nitroquinazolin-4-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2ncnc(Nc3ccc4[nH]ccc4c3)c2c1
InChIInChI=1S/C16H11N5O2.ClH/c22-21(23)12-2-4-15-13(8-12)16(19-9-18-15)20-11-1-3-14-10(7-11)5-6-17-14;/h1-9,17H,(H,18,19,20);1H
InChIKeyJOKAFFYLEIRIGI-UHFFFAOYSA-N
XLogP4.18
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.76
LogP ≤ 54.18
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

N-(1H-indazol-5-yl)-6-nitroquinazolin-4-amine
CID 23366750
N-(4-methylphenyl)-6-nitroquinazolin-4-amine
CID 127027330
4-N-(1H-indol-5-yl)-6-N,6-N-dimethylquinazoline-4,6-diamine
CID 23366722
N-(1H-indol-5-yl)-6,7-dimethylquinazolin-4-amine
CID 142010031
3-[(6-nitroquinazolin-4-yl)amino]phenol
CID 7200288
2-[4-(1H-indol-5-ylamino)quinazolin-6-yl]benzoic acid
CID 22000120
N-(1H-indol-5-yl)-6-methoxy-7-methylquinazolin-4-amine
CID 23537228
N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine
CID 162431934
N-(1H-indol-5-yl)-6-iodo-7-methoxyquinazolin-4-amine
CID 15521323
N-(3-nitrophenyl)quinazolin-4-amine;hydrochloride
CID 2789328
N-[4-(1H-indol-5-ylamino)quinazolin-7-yl]prop-2-ynamide
CID 54172412
4-[2-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-2-oxoethylidene]piperidine-1-carboxylic acid
CID 68981840

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-5-yl)-6-nitroquinazolin-4-amine;hydrochloride?
The IUPAC name of N-(1H-indol-5-yl)-6-nitroquinazolin-4-amine;hydrochloride (CID 23366741) is N-(1H-indol-5-yl)-6-nitroquinazolin-4-amine;hydrochloride.
What is the SMILES notation for N-(1H-indol-5-yl)-6-nitroquinazolin-4-amine;hydrochloride?
The canonical SMILES for N-(1H-indol-5-yl)-6-nitroquinazolin-4-amine;hydrochloride is Cl.O=[N+]([O-])c1ccc2ncnc(Nc3ccc4[nH]ccc4c3)c2c1.
What is the InChIKey of N-(1H-indol-5-yl)-6-nitroquinazolin-4-amine;hydrochloride?
The InChIKey is JOKAFFYLEIRIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2.ClH/c22-21(23)12-2-4-15-13(8-12)16(19-9-18-15)20-11-1-3-14-10(7-11)5-6-17-14;/h1-9,17H,(H,18,19,20);1H.
What are the key properties of N-(1H-indol-5-yl)-6-nitroquinazolin-4-amine;hydrochloride?
N-(1H-indol-5-yl)-6-nitroquinazolin-4-amine;hydrochloride has a molecular weight of 341.76 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-5-yl)-6-nitroquinazolin-4-amine;hydrochloride is sourced from PubChem (CID 23366741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).