2-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-5-nitrobenzaldehyde

C14H14N2O3 — CID 129081716

IUPAC2-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-5-nitrobenzaldehyde
SMILESC=N/C=C\C(=C/C)Cc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C14H14N2O3/c1-3-11(6-7-15-2)8-12-4-5-14(16(18)19)9-13(12)10-17/h3-7,9-10H,2,8H2,1H3/b7-6-,11-3+
InChIKeyMKAKMYMXXXKTJD-QIMMWDNGSA-N
MW258.28 g/mol
LogP3.11
Rot. Bonds6

About 2-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-5-nitrobenzaldehyde

2-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-5-nitrobenzaldehyde (PubChem CID 129081716) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-5-nitrobenzaldehyde
PubChem CID129081716
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name2-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-5-nitrobenzaldehyde
SMILESC=N/C=C\C(=C/C)Cc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C14H14N2O3/c1-3-11(6-7-15-2)8-12-4-5-14(16(18)19)9-13(12)10-17/h3-7,9-10H,2,8H2,1H3/b7-6-,11-3+
InChIKeyMKAKMYMXXXKTJD-QIMMWDNGSA-N
XLogP3.11
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene
CID 143415621
5-nitro-2-(pyridin-1-ium-4-ylmethyl)benzaldehyde chloride
CID 139094465
2-ethylsulfanyl-5-nitrobenzaldehyde
CID 59191772
1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene;methanamine;N-methylethanamine
CID 143415620
2-(2-hydroxypropoxy)-5-nitrobenzaldehyde
CID 60884121
2-[methyl(propyl)amino]-5-nitrobenzaldehyde
CID 43271406
manganese(3+);4-nitro-2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6712093
methyl 3-(2-formyl-4-nitrophenoxy)propanoate
CID 63950739
2-ethyl-5-nitrophenol
CID 18980077
2-decoxy-5-nitrobenzaldehyde
CID 25058968
2-methoxy-4-nitrobenzaldehyde
CID 2759599
2-(2-formylphenyl)-5-nitrobenzaldehyde
CID 102487108

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-5-nitrobenzaldehyde?
The IUPAC name of 2-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-5-nitrobenzaldehyde (CID 129081716) is 2-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-5-nitrobenzaldehyde is C=N/C=C\C(=C/C)Cc1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of 2-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-5-nitrobenzaldehyde?
The InChIKey is MKAKMYMXXXKTJD-QIMMWDNGSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-3-11(6-7-15-2)8-12-4-5-14(16(18)19)9-13(12)10-17/h3-7,9-10H,2,8H2,1H3/b7-6-,11-3+.
What are the key properties of 2-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-5-nitrobenzaldehyde?
2-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-5-nitrobenzaldehyde has a molecular weight of 258.28 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-5-nitrobenzaldehyde is sourced from PubChem (CID 129081716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).