(E)-3-[2-(hydroxymethyl)-3-nitrophenyl]prop-2-enoate

C10H8NO5- — CID 21184693

IUPAC(E)-3-[2-(hydroxymethyl)-3-nitrophenyl]prop-2-enoate
SMILESO=C([O-])/C=C/c1cccc([N+](=O)[O-])c1CO
InChIInChI=1S/C10H9NO5/c12-6-8-7(4-5-10(13)14)2-1-3-9(8)11(15)16/h1-5,12H,6H2,(H,13,14)/p-1/b5-4+
InChIKeyCQFHTGIXWOGKOR-SNAWJCMRSA-M
MW222.18 g/mol
LogP-0.15
Rot. Bonds4

About (E)-3-[2-(hydroxymethyl)-3-nitrophenyl]prop-2-enoate

(E)-3-[2-(hydroxymethyl)-3-nitrophenyl]prop-2-enoate (PubChem CID 21184693) has the molecular formula C10H8NO5- and a molecular weight of 222.18 g/mol. Its IUPAC name is (E)-3-[2-(hydroxymethyl)-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[2-(hydroxymethyl)-3-nitrophenyl]prop-2-enoate
PubChem CID21184693
Molecular FormulaC10H8NO5-
Molecular Weight222.18 g/mol
Exact Mass222.04
IUPAC Name(E)-3-[2-(hydroxymethyl)-3-nitrophenyl]prop-2-enoate
SMILESO=C([O-])/C=C/c1cccc([N+](=O)[O-])c1CO
InChIInChI=1S/C10H9NO5/c12-6-8-7(4-5-10(13)14)2-1-3-9(8)11(15)16/h1-5,12H,6H2,(H,13,14)/p-1/b5-4+
InChIKeyCQFHTGIXWOGKOR-SNAWJCMRSA-M
XLogP-0.15
TPSA103.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-[2-(hydroxymethyl)-3-nitrophenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid
CID 53401649
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
(E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate
CID 7053476
3-(2-hydroxy-3-nitrophenyl)-1-phenylprop-2-en-1-one
CID 71324009
disodium;3-[2-(2-carboxylatoethenyl)phenyl]prop-2-enoate
CID 163359031
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
[2-(bromomethyl)-6-nitrophenyl]methanol
CID 133061425
(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid
CID 70083415
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
2-ethyl-3-nitrobenzoate
CID 21114937
4-(2-hydroxy-3-nitrophenyl)but-3-enoic acid
CID 170484016

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(hydroxymethyl)-3-nitrophenyl]prop-2-enoate?
The IUPAC name of (E)-3-[2-(hydroxymethyl)-3-nitrophenyl]prop-2-enoate (CID 21184693) is (E)-3-[2-(hydroxymethyl)-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[2-(hydroxymethyl)-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[2-(hydroxymethyl)-3-nitrophenyl]prop-2-enoate is O=C([O-])/C=C/c1cccc([N+](=O)[O-])c1CO.
What is the InChIKey of (E)-3-[2-(hydroxymethyl)-3-nitrophenyl]prop-2-enoate?
The InChIKey is CQFHTGIXWOGKOR-SNAWJCMRSA-M. The full InChI is InChI=1S/C10H9NO5/c12-6-8-7(4-5-10(13)14)2-1-3-9(8)11(15)16/h1-5,12H,6H2,(H,13,14)/p-1/b5-4+.
What are the key properties of (E)-3-[2-(hydroxymethyl)-3-nitrophenyl]prop-2-enoate?
(E)-3-[2-(hydroxymethyl)-3-nitrophenyl]prop-2-enoate has a molecular weight of 222.18 g/mol, XLogP of -0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(hydroxymethyl)-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 21184693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).