[4-[bis(prop-2-enyl)amino]-2-fluoro-5-nitrophenyl]methanol

C13H15FN2O3 — CID 59395155

IUPAC[4-[bis(prop-2-enyl)amino]-2-fluoro-5-nitrophenyl]methanol
SMILESC=CCN(CC=C)c1cc(F)c(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O3/c1-3-5-15(6-4-2)12-8-11(14)10(9-17)7-13(12)16(18)19/h3-4,7-8,17H,1-2,5-6,9H2
InChIKeySTYBEHXHTJGKRB-UHFFFAOYSA-N
MW266.27 g/mol
LogP2.40
Rot. Bonds7

About [4-[bis(prop-2-enyl)amino]-2-fluoro-5-nitrophenyl]methanol

[4-[bis(prop-2-enyl)amino]-2-fluoro-5-nitrophenyl]methanol (PubChem CID 59395155) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is [4-[bis(prop-2-enyl)amino]-2-fluoro-5-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-[bis(prop-2-enyl)amino]-2-fluoro-5-nitrophenyl]methanol
PubChem CID59395155
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name[4-[bis(prop-2-enyl)amino]-2-fluoro-5-nitrophenyl]methanol
SMILESC=CCN(CC=C)c1cc(F)c(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O3/c1-3-5-15(6-4-2)12-8-11(14)10(9-17)7-13(12)16(18)19/h3-4,7-8,17H,1-2,5-6,9H2
InChIKeySTYBEHXHTJGKRB-UHFFFAOYSA-N
XLogP2.40
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

(2,4-difluoro-5-nitrophenyl)methanol
CID 43753541
2-(4-fluoro-2-nitro-N-prop-2-enylanilino)ethanol
CID 71995986
3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid
CID 82784357
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-prop-2-enylamino]ethanol
CID 106750095
2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid
CID 79264114
2-(4-methylsulfonyl-2-nitro-N-prop-2-enylanilino)ethanol
CID 115658395
(2,4,5-trinitrophenyl)methanol
CID 53422846
[2-[bis(prop-2-enyl)amino]-4-chlorophenyl]methanol
CID 114845097
4-fluoro-2-(hydroxymethyl)-6-nitrophenol
CID 117280586
5-[cyclopropyl(prop-2-enyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104700098
methyl 2-[5-fluoro-4-(hydroxymethyl)-2-nitrophenoxy]acetate
CID 176611679
(4-chloro-5-fluoro-2-nitrophenyl)methanol
CID 91619131

Frequently Asked Questions

What is the IUPAC name of [4-[bis(prop-2-enyl)amino]-2-fluoro-5-nitrophenyl]methanol?
The IUPAC name of [4-[bis(prop-2-enyl)amino]-2-fluoro-5-nitrophenyl]methanol (CID 59395155) is [4-[bis(prop-2-enyl)amino]-2-fluoro-5-nitrophenyl]methanol.
What is the SMILES notation for [4-[bis(prop-2-enyl)amino]-2-fluoro-5-nitrophenyl]methanol?
The canonical SMILES for [4-[bis(prop-2-enyl)amino]-2-fluoro-5-nitrophenyl]methanol is C=CCN(CC=C)c1cc(F)c(CO)cc1[N+](=O)[O-].
What is the InChIKey of [4-[bis(prop-2-enyl)amino]-2-fluoro-5-nitrophenyl]methanol?
The InChIKey is STYBEHXHTJGKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-3-5-15(6-4-2)12-8-11(14)10(9-17)7-13(12)16(18)19/h3-4,7-8,17H,1-2,5-6,9H2.
What are the key properties of [4-[bis(prop-2-enyl)amino]-2-fluoro-5-nitrophenyl]methanol?
[4-[bis(prop-2-enyl)amino]-2-fluoro-5-nitrophenyl]methanol has a molecular weight of 266.27 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(prop-2-enyl)amino]-2-fluoro-5-nitrophenyl]methanol is sourced from PubChem (CID 59395155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).