1-(6-nitro-2-propan-2-ylchromen-2-yl)pyrrolidine

C16H20N2O3 — CID 67873966

IUPAC1-(6-nitro-2-propan-2-ylchromen-2-yl)pyrrolidine
SMILESCC(C)C1(N2CCCC2)C=Cc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C16H20N2O3/c1-12(2)16(17-9-3-4-10-17)8-7-13-11-14(18(19)20)5-6-15(13)21-16/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyQCBCHJVFSNUXLZ-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.45
Rot. Bonds3

About 1-(6-nitro-2-propan-2-ylchromen-2-yl)pyrrolidine

1-(6-nitro-2-propan-2-ylchromen-2-yl)pyrrolidine (PubChem CID 67873966) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-(6-nitro-2-propan-2-ylchromen-2-yl)pyrrolidine.

Molecular Properties

Compound Name1-(6-nitro-2-propan-2-ylchromen-2-yl)pyrrolidine
PubChem CID67873966
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-(6-nitro-2-propan-2-ylchromen-2-yl)pyrrolidine
SMILESCC(C)C1(N2CCCC2)C=Cc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C16H20N2O3/c1-12(2)16(17-9-3-4-10-17)8-7-13-11-14(18(19)20)5-6-15(13)21-16/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyQCBCHJVFSNUXLZ-UHFFFAOYSA-N
XLogP3.45
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788
4-[(4aR)-7-nitro-1,2,3,4-tetrahydroxanthen-4a-yl]morpholine
CID 698863
3',4'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 141087850
1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol
CID 14766372
3,5-dimethyl-6'-nitrospiro[1,3-benzoselenazole-2,2'-chromene]
CID 14716574
3,3-dimethyl-6'-nitrospiro[1H-indole-2,2'-chromene]
CID 19068568
3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole]
CID 102433038
(2R)-6-bromo-1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 7360783
1',3',3'-trimethyl-6-nitro-4',7'-dipyridin-4-ylspiro[chromene-2,2'-indole]
CID 168865436
(Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal
CID 177452266
2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine
CID 13255697
1-iodo-2,2-dimethyl-6-nitroquinoline
CID 174515968

Frequently Asked Questions

What is the IUPAC name of 1-(6-nitro-2-propan-2-ylchromen-2-yl)pyrrolidine?
The IUPAC name of 1-(6-nitro-2-propan-2-ylchromen-2-yl)pyrrolidine (CID 67873966) is 1-(6-nitro-2-propan-2-ylchromen-2-yl)pyrrolidine.
What is the SMILES notation for 1-(6-nitro-2-propan-2-ylchromen-2-yl)pyrrolidine?
The canonical SMILES for 1-(6-nitro-2-propan-2-ylchromen-2-yl)pyrrolidine is CC(C)C1(N2CCCC2)C=Cc2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of 1-(6-nitro-2-propan-2-ylchromen-2-yl)pyrrolidine?
The InChIKey is QCBCHJVFSNUXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12(2)16(17-9-3-4-10-17)8-7-13-11-14(18(19)20)5-6-15(13)21-16/h5-8,11-12H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(6-nitro-2-propan-2-ylchromen-2-yl)pyrrolidine?
1-(6-nitro-2-propan-2-ylchromen-2-yl)pyrrolidine has a molecular weight of 288.35 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitro-2-propan-2-ylchromen-2-yl)pyrrolidine is sourced from PubChem (CID 67873966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).