2-[5-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-nitrophenyl]acetaldehyde;methanol

C15H18N2O4 — CID 156801941

IUPAC2-[5-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-nitrophenyl]acetaldehyde;methanol
SMILESC=C/C=C(\C=C)Nc1ccc([N+](=O)[O-])c(CC=O)c1.CO
InChIInChI=1S/C14H14N2O3.CH4O/c1-3-5-12(4-2)15-13-6-7-14(16(18)19)11(10-13)8-9-17;1-2/h3-7,9-10,15H,1-2,8H2;2H,1H3/b12-5+;
InChIKeyYQBHJWFDOJQEIS-NKPNRJPBSA-N
MW290.32 g/mol
LogP2.61
Rot. Bonds7

About 2-[5-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-nitrophenyl]acetaldehyde;methanol

2-[5-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-nitrophenyl]acetaldehyde;methanol (PubChem CID 156801941) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[5-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-nitrophenyl]acetaldehyde;methanol.

Molecular Properties

Compound Name2-[5-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-nitrophenyl]acetaldehyde;methanol
PubChem CID156801941
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name2-[5-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-nitrophenyl]acetaldehyde;methanol
SMILESC=C/C=C(\C=C)Nc1ccc([N+](=O)[O-])c(CC=O)c1.CO
InChIInChI=1S/C14H14N2O3.CH4O/c1-3-5-12(4-2)15-13-6-7-14(16(18)19)11(10-13)8-9-17;1-2/h3-7,9-10,15H,1-2,8H2;2H,1H3/b12-5+;
InChIKeyYQBHJWFDOJQEIS-NKPNRJPBSA-N
XLogP2.61
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-(5-acetamido-2-nitrophenyl)acetic acid
CID 86172139
(5-acetamido-2-nitrophenyl)methyl acetate
CID 12004239
3-(aminomethyl)-N-methyl-4-nitroaniline
CID 82503839
N-(4-fluoro-3-nitrophenyl)prop-2-enamide
CID 43422996
N-hex-5-en-2-yl-3-methyl-4-nitroaniline
CID 104655675
4-[(3E)-hexa-1,3,5-trien-3-yl]-1-nitro-2-propan-2-ylbenzene
CID 169219203
2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde
CID 172609381
(3-nitro-4-propylphenyl)carbamic acid
CID 67247767
N-(4-bromo-3-nitrophenyl)-2-(prop-2-enylamino)acetamide
CID 79768241
(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide
CID 58773677
N-(4-ethyl-3-nitrophenyl)-4-hydroxybutanamide
CID 79204865
N-(3-amino-4-nitrophenyl)-3-oxobutanamide
CID 58722529

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-nitrophenyl]acetaldehyde;methanol?
The IUPAC name of 2-[5-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-nitrophenyl]acetaldehyde;methanol (CID 156801941) is 2-[5-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-nitrophenyl]acetaldehyde;methanol.
What is the SMILES notation for 2-[5-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-nitrophenyl]acetaldehyde;methanol?
The canonical SMILES for 2-[5-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-nitrophenyl]acetaldehyde;methanol is C=C/C=C(\C=C)Nc1ccc([N+](=O)[O-])c(CC=O)c1.CO.
What is the InChIKey of 2-[5-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-nitrophenyl]acetaldehyde;methanol?
The InChIKey is YQBHJWFDOJQEIS-NKPNRJPBSA-N. The full InChI is InChI=1S/C14H14N2O3.CH4O/c1-3-5-12(4-2)15-13-6-7-14(16(18)19)11(10-13)8-9-17;1-2/h3-7,9-10,15H,1-2,8H2;2H,1H3/b12-5+;.
What are the key properties of 2-[5-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-nitrophenyl]acetaldehyde;methanol?
2-[5-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-nitrophenyl]acetaldehyde;methanol has a molecular weight of 290.32 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-2-nitrophenyl]acetaldehyde;methanol is sourced from PubChem (CID 156801941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).