(Z)-3-[2-(dimethylamino)-7-methylquinolin-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile

C21H18N4O2 — CID 6170383

IUPAC(Z)-3-[2-(dimethylamino)-7-methylquinolin-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCc1ccc2cc(/C=C(\C#N)c3ccc([N+](=O)[O-])cc3)c(N(C)C)nc2c1
InChIInChI=1S/C21H18N4O2/c1-14-4-5-16-11-17(21(24(2)3)23-20(16)10-14)12-18(13-22)15-6-8-19(9-7-15)25(26)27/h4-12H,1-3H3/b18-12+
InChIKeyWEOGRWLPNUKMGY-LDADJPATSA-N
MW358.40 g/mol
LogP4.58
Rot. Bonds4

About (Z)-3-[2-(dimethylamino)-7-methylquinolin-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile

(Z)-3-[2-(dimethylamino)-7-methylquinolin-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 6170383) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is (Z)-3-[2-(dimethylamino)-7-methylquinolin-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2-(dimethylamino)-7-methylquinolin-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID6170383
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name(Z)-3-[2-(dimethylamino)-7-methylquinolin-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCc1ccc2cc(/C=C(\C#N)c3ccc([N+](=O)[O-])cc3)c(N(C)C)nc2c1
InChIInChI=1S/C21H18N4O2/c1-14-4-5-16-11-17(21(24(2)3)23-20(16)10-14)12-18(13-22)15-6-8-19(9-7-15)25(26)27/h4-12H,1-3H3/b18-12+
InChIKeyWEOGRWLPNUKMGY-LDADJPATSA-N
XLogP4.58
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

(Z)-3-(7-methyl-2-morpholin-4-ylquinolin-3-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1242469
(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile
CID 87544394
3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 4516861
(Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 8855410
(E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126216435
(Z)-3-(6-methoxynaphthalen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 6213565
(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 2247731
(Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652535
(E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 22302559
(Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1365157
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 977708
(E)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374787

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(dimethylamino)-7-methylquinolin-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[2-(dimethylamino)-7-methylquinolin-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 6170383) is (Z)-3-[2-(dimethylamino)-7-methylquinolin-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2-(dimethylamino)-7-methylquinolin-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[2-(dimethylamino)-7-methylquinolin-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile is Cc1ccc2cc(/C=C(\C#N)c3ccc([N+](=O)[O-])cc3)c(N(C)C)nc2c1.
What is the InChIKey of (Z)-3-[2-(dimethylamino)-7-methylquinolin-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is WEOGRWLPNUKMGY-LDADJPATSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-14-4-5-16-11-17(21(24(2)3)23-20(16)10-14)12-18(13-22)15-6-8-19(9-7-15)25(26)27/h4-12H,1-3H3/b18-12+.
What are the key properties of (Z)-3-[2-(dimethylamino)-7-methylquinolin-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
(Z)-3-[2-(dimethylamino)-7-methylquinolin-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 358.40 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(dimethylamino)-7-methylquinolin-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 6170383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).