1-(6-nitroquinazolin-4-yl)piperidine-4-carbaldehyde

C14H14N4O3 — CID 64588886

IUPAC1-(6-nitroquinazolin-4-yl)piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ncnc3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C14H14N4O3/c19-8-10-3-5-17(6-4-10)14-12-7-11(18(20)21)1-2-13(12)15-9-16-14/h1-2,7-10H,3-6H2
InChIKeyYUBOFLGRNQHWTD-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.95
Rot. Bonds3

About 1-(6-nitroquinazolin-4-yl)piperidine-4-carbaldehyde

1-(6-nitroquinazolin-4-yl)piperidine-4-carbaldehyde (PubChem CID 64588886) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 1-(6-nitroquinazolin-4-yl)piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-(6-nitroquinazolin-4-yl)piperidine-4-carbaldehyde
PubChem CID64588886
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name1-(6-nitroquinazolin-4-yl)piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ncnc3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C14H14N4O3/c19-8-10-3-5-17(6-4-10)14-12-7-11(18(20)21)1-2-13(12)15-9-16-14/h1-2,7-10H,3-6H2
InChIKeyYUBOFLGRNQHWTD-UHFFFAOYSA-N
XLogP1.95
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(6-nitroquinazolin-4-yl)piperidin-4-amine
CID 64589076
[1-(6-nitroquinazolin-4-yl)pyrrolidin-3-yl]methanamine
CID 64588479
4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline
CID 3155791
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
1-(5-nitro-2-pyridinyl)piperidine-4-carbaldehyde
CID 62663272
4-(3-methylpyrazol-1-yl)-6-nitroquinazoline
CID 64588699
methyl hydrogen sulfate;7-nitro-4-[4-[3-[1-(7-nitroquinazolin-4-yl)piperidin-4-yl]propyl]piperidin-1-yl]quinazoline
CID 45049598
6-nitro-4-(pyrrolidin-3-ylmethoxy)quinazoline
CID 64588096
4-(4-phenylpiperidin-1-yl)quinazoline-6-carbaldehyde
CID 142671331
3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-6-nitro-1-prop-2-enylquinazoline-2,4-dione
CID 22923413
2-chloro-N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-nitrobenzamide
CID 24830041
N-(1-cyclopropylbutan-2-yl)-6-nitroquinazolin-4-amine
CID 64589271

Frequently Asked Questions

What is the IUPAC name of 1-(6-nitroquinazolin-4-yl)piperidine-4-carbaldehyde?
The IUPAC name of 1-(6-nitroquinazolin-4-yl)piperidine-4-carbaldehyde (CID 64588886) is 1-(6-nitroquinazolin-4-yl)piperidine-4-carbaldehyde.
What is the SMILES notation for 1-(6-nitroquinazolin-4-yl)piperidine-4-carbaldehyde?
The canonical SMILES for 1-(6-nitroquinazolin-4-yl)piperidine-4-carbaldehyde is O=CC1CCN(c2ncnc3ccc([N+](=O)[O-])cc23)CC1.
What is the InChIKey of 1-(6-nitroquinazolin-4-yl)piperidine-4-carbaldehyde?
The InChIKey is YUBOFLGRNQHWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c19-8-10-3-5-17(6-4-10)14-12-7-11(18(20)21)1-2-13(12)15-9-16-14/h1-2,7-10H,3-6H2.
What are the key properties of 1-(6-nitroquinazolin-4-yl)piperidine-4-carbaldehyde?
1-(6-nitroquinazolin-4-yl)piperidine-4-carbaldehyde has a molecular weight of 286.29 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitroquinazolin-4-yl)piperidine-4-carbaldehyde is sourced from PubChem (CID 64588886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).