ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]

C23H30N2O3 — CID 157271788

IUPACethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCC.CC.CN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C19H18N2O3.2C2H6/c1-18(2)15-6-4-5-7-16(15)20(3)19(18)11-10-13-12-14(21(22)23)8-9-17(13)24-19;2*1-2/h4-12H,1-3H3;2*1-2H3
InChIKeyAYPWPHLDFLTERG-UHFFFAOYSA-N
MW382.50 g/mol
LogP6.18
Rot. Bonds1

About ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]

ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 157271788) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

Compound Nameethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
PubChem CID157271788
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Nameethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
SMILESCC.CC.CN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C19H18N2O3.2C2H6/c1-18(2)15-6-4-5-7-16(15)20(3)19(18)11-10-13-12-14(21(22)23)8-9-17(13)24-19;2*1-2/h4-12H,1-3H3;2*1-2H3
InChIKeyAYPWPHLDFLTERG-UHFFFAOYSA-N
XLogP6.18
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 56.18
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

(2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]
CID 40636806
1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 3007719
1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol
CID 14766372
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
(2S)-8-bromo-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 6999379
(2S)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde
CID 139060476
(Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal
CID 177452266
(2S)-3',3'-dimethyl-1'-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethyl]-6-nitrospiro[chromene-2,2'-indole] dibromide
CID 139095259
ethyl 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetate
CID 58298819
deuterium monohydride;4-nitro-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 158234555
ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate
CID 12039340

Frequently Asked Questions

What is the IUPAC name of ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The IUPAC name of ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] (CID 157271788) is ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole].
What is the SMILES notation for ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The canonical SMILES for ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] is CC.CC.CN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
The InChIKey is AYPWPHLDFLTERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3.2C2H6/c1-18(2)15-6-4-5-7-16(15)20(3)19(18)11-10-13-12-14(21(22)23)8-9-17(13)24-19;2*1-2/h4-12H,1-3H3;2*1-2H3.
What are the key properties of ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?
ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 382.50 g/mol, XLogP of 6.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 157271788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).