6-nitro-4-(pyrrolidin-3-ylmethoxy)quinazoline

C13H14N4O3 — CID 64588096

IUPAC6-nitro-4-(pyrrolidin-3-ylmethoxy)quinazoline
SMILESO=[N+]([O-])c1ccc2ncnc(OCC3CCNC3)c2c1
InChIInChI=1S/C13H14N4O3/c18-17(19)10-1-2-12-11(5-10)13(16-8-15-12)20-7-9-3-4-14-6-9/h1-2,5,8-9,14H,3-4,6-7H2
InChIKeyOQSHGJJNPYLUCO-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.53
Rot. Bonds4

About 6-nitro-4-(pyrrolidin-3-ylmethoxy)quinazoline

6-nitro-4-(pyrrolidin-3-ylmethoxy)quinazoline (PubChem CID 64588096) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 6-nitro-4-(pyrrolidin-3-ylmethoxy)quinazoline.

Molecular Properties

Compound Name6-nitro-4-(pyrrolidin-3-ylmethoxy)quinazoline
PubChem CID64588096
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name6-nitro-4-(pyrrolidin-3-ylmethoxy)quinazoline
SMILESO=[N+]([O-])c1ccc2ncnc(OCC3CCNC3)c2c1
InChIInChI=1S/C13H14N4O3/c18-17(19)10-1-2-12-11(5-10)13(16-8-15-12)20-7-9-3-4-14-6-9/h1-2,5,8-9,14H,3-4,6-7H2
InChIKeyOQSHGJJNPYLUCO-UHFFFAOYSA-N
XLogP1.53
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.53
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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Related Compounds

6-nitro-4-(piperidin-3-ylmethoxy)quinazoline
CID 64587900
3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
CID 62370512
3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine
CID 56830616
5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole
CID 71635992
5-nitro-6-(pyrrolidin-3-ylmethoxy)pyridine-3-carbonitrile
CID 103473285
3-methyl-6-nitro-2-(piperidin-4-ylmethoxy)quinoxaline
CID 170582101
4-[(4-fluorophenyl)methoxy]-6-nitroquinazoline
CID 72723169
N-(morpholin-2-ylmethyl)-6-nitroquinazolin-4-amine
CID 115324125
3-[(3-chloro-5-nitrophenoxy)methyl]pyrrolidine;hydrochloride
CID 164885735
6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline
CID 71636236
6-nitro-2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]quinoxaline
CID 97178113
6-nitro-2-(pyrrolidin-3-ylmethylsulfonyl)quinoxaline
CID 71636216

Frequently Asked Questions

What is the IUPAC name of 6-nitro-4-(pyrrolidin-3-ylmethoxy)quinazoline?
The IUPAC name of 6-nitro-4-(pyrrolidin-3-ylmethoxy)quinazoline (CID 64588096) is 6-nitro-4-(pyrrolidin-3-ylmethoxy)quinazoline.
What is the SMILES notation for 6-nitro-4-(pyrrolidin-3-ylmethoxy)quinazoline?
The canonical SMILES for 6-nitro-4-(pyrrolidin-3-ylmethoxy)quinazoline is O=[N+]([O-])c1ccc2ncnc(OCC3CCNC3)c2c1.
What is the InChIKey of 6-nitro-4-(pyrrolidin-3-ylmethoxy)quinazoline?
The InChIKey is OQSHGJJNPYLUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c18-17(19)10-1-2-12-11(5-10)13(16-8-15-12)20-7-9-3-4-14-6-9/h1-2,5,8-9,14H,3-4,6-7H2.
What are the key properties of 6-nitro-4-(pyrrolidin-3-ylmethoxy)quinazoline?
6-nitro-4-(pyrrolidin-3-ylmethoxy)quinazoline has a molecular weight of 274.28 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-4-(pyrrolidin-3-ylmethoxy)quinazoline is sourced from PubChem (CID 64588096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).