(Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal

C22H20N2O4 — CID 177452266

IUPAC(Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal
SMILESCN1c2ccc(/C=C\C=O)cc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C22H20N2O4/c1-21(2)18-13-15(5-4-12-25)6-8-19(18)23(3)22(21)11-10-16-14-17(24(26)27)7-9-20(16)28-22/h4-14H,1-3H3/b5-4-
InChIKeyROVBIMMUSJTNGT-PLNGDYQASA-N
MW376.41 g/mol
LogP4.34
Rot. Bonds3

About (Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal

(Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal (PubChem CID 177452266) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is (Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal.

Molecular Properties

Compound Name(Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal
PubChem CID177452266
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name(Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal
SMILESCN1c2ccc(/C=C\C=O)cc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C22H20N2O4/c1-21(2)18-13-15(5-4-12-25)6-8-19(18)23(3)22(21)11-10-16-14-17(24(26)27)7-9-20(16)28-22/h4-14H,1-3H3/b5-4-
InChIKeyROVBIMMUSJTNGT-PLNGDYQASA-N
XLogP4.34
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

(2E,4E,6E,8Z)-3,7-dimethyl-9-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)nona-2,4,6,8-tetraenenitrile
CID 177440165
1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol
CID 14766372
(2R)-6-bromo-1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 7360783
ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788
1',3',3'-trimethyl-5'-nitrospiro[chromene-2,2'-indole]
CID 3007719
5'-chloro-1',3',3'-trimethyl-6-(2-nitroethenyl)spiro[chromene-2,2'-indole]
CID 54000738
2-chloro-N-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)acetamide
CID 11080168
(2S)-1',3',3'-trimethyl-7-nitrospiro[chromene-2,2'-indole]
CID 40636806
(2S)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-carbaldehyde
CID 139060476
(Z)-4-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)but-3-en-2-one
CID 177475501
(E)-3-(1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)prop-2-enenitrile
CID 10758678
1'-butyl-5'-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 138621040

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal?
The IUPAC name of (Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal (CID 177452266) is (Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal.
What is the SMILES notation for (Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal?
The canonical SMILES for (Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal is CN1c2ccc(/C=C\C=O)cc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of (Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal?
The InChIKey is ROVBIMMUSJTNGT-PLNGDYQASA-N. The full InChI is InChI=1S/C22H20N2O4/c1-21(2)18-13-15(5-4-12-25)6-8-19(18)23(3)22(21)11-10-16-14-17(24(26)27)7-9-20(16)28-22/h4-14H,1-3H3/b5-4-.
What are the key properties of (Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal?
(Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal has a molecular weight of 376.41 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)prop-2-enal is sourced from PubChem (CID 177452266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).