(Z)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enal

C11H12N2O3 — CID 11085318

IUPAC(Z)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enal
SMILESCN(C)/C=C(\C=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O3/c1-12(2)7-10(8-14)9-3-5-11(6-4-9)13(15)16/h3-8H,1-2H3/b10-7+
InChIKeyCORSHMOZKWMERI-JXMROGBWSA-N
MW220.23 g/mol
LogP1.70
Rot. Bonds4

About (Z)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enal

(Z)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enal (PubChem CID 11085318) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enal.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enal
PubChem CID11085318
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name(Z)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enal
SMILESCN(C)/C=C(\C=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O3/c1-12(2)7-10(8-14)9-3-5-11(6-4-9)13(15)16/h3-8H,1-2H3/b10-7+
InChIKeyCORSHMOZKWMERI-JXMROGBWSA-N
XLogP1.70
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enal?
The IUPAC name of (Z)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enal (CID 11085318) is (Z)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enal.
What is the SMILES notation for (Z)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enal?
The canonical SMILES for (Z)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enal is CN(C)/C=C(\C=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enal?
The InChIKey is CORSHMOZKWMERI-JXMROGBWSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-12(2)7-10(8-14)9-3-5-11(6-4-9)13(15)16/h3-8H,1-2H3/b10-7+.
What are the key properties of (Z)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enal?
(Z)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enal has a molecular weight of 220.23 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enal is sourced from PubChem (CID 11085318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).