3-(4-nitroanilino)prop-2-enal

C9H8N2O3 — CID 71415943

IUPAC3-(4-nitroanilino)prop-2-enal
SMILESO=CC=CNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8N2O3/c12-7-1-6-10-8-2-4-9(5-3-8)11(13)14/h1-7,10H
InChIKeyMGNIZXONZPYUDN-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.72
Rot. Bonds4

About 3-(4-nitroanilino)prop-2-enal

3-(4-nitroanilino)prop-2-enal (PubChem CID 71415943) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 3-(4-nitroanilino)prop-2-enal.

Molecular Properties

Compound Name3-(4-nitroanilino)prop-2-enal
PubChem CID71415943
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name3-(4-nitroanilino)prop-2-enal
SMILESO=CC=CNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8N2O3/c12-7-1-6-10-8-2-4-9(5-3-8)11(13)14/h1-7,10H
InChIKeyMGNIZXONZPYUDN-UHFFFAOYSA-N
XLogP1.72
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.72
H-Bond Donors ≤ 51
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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Related Compounds

(Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one
CID 164677849
4-nitro-N-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]aniline
CID 173249376
N-bromo-4-nitroaniline
CID 54285277
ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
(2Z,4E)-5-(4-nitrophenyl)penta-2,4-dienal
CID 92856070
(E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one
CID 139030214
N-[4-[(4-nitrophenyl)methoxy]phenyl]formamide
CID 134324420
1-cyano-N-(4-nitrophenyl)formamide
CID 10607728
2-(4-nitrophenyl)-3-oxopropanenitrile
CID 54504719
N-methylsulfanyl-4-nitroaniline
CID 12865053
CID 59711141
CID 59711141
4-(4-nitroanilino)benzamide
CID 11265357

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitroanilino)prop-2-enal?
The IUPAC name of 3-(4-nitroanilino)prop-2-enal (CID 71415943) is 3-(4-nitroanilino)prop-2-enal.
What is the SMILES notation for 3-(4-nitroanilino)prop-2-enal?
The canonical SMILES for 3-(4-nitroanilino)prop-2-enal is O=CC=CNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitroanilino)prop-2-enal?
The InChIKey is MGNIZXONZPYUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c12-7-1-6-10-8-2-4-9(5-3-8)11(13)14/h1-7,10H.
What are the key properties of 3-(4-nitroanilino)prop-2-enal?
3-(4-nitroanilino)prop-2-enal has a molecular weight of 192.17 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitroanilino)prop-2-enal is sourced from PubChem (CID 71415943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).