4-chloro-3-(nitromethyl)-5-prop-2-enoxybenzoic acid

C11H10ClNO5 — CID 174360842

IUPAC4-chloro-3-(nitromethyl)-5-prop-2-enoxybenzoic acid
SMILESC=CCOc1cc(C(=O)O)cc(C[N+](=O)[O-])c1Cl
InChIInChI=1S/C11H10ClNO5/c1-2-3-18-9-5-7(11(14)15)4-8(10(9)12)6-13(16)17/h2,4-5H,1,3,6H2,(H,14,15)
InChIKeyZUKCUTVNTQTPPA-UHFFFAOYSA-N
MW271.66 g/mol
LogP2.38
Rot. Bonds6

About 4-chloro-3-(nitromethyl)-5-prop-2-enoxybenzoic acid

4-chloro-3-(nitromethyl)-5-prop-2-enoxybenzoic acid (PubChem CID 174360842) has the molecular formula C11H10ClNO5 and a molecular weight of 271.66 g/mol. Its IUPAC name is 4-chloro-3-(nitromethyl)-5-prop-2-enoxybenzoic acid.

Molecular Properties

Compound Name4-chloro-3-(nitromethyl)-5-prop-2-enoxybenzoic acid
PubChem CID174360842
Molecular FormulaC11H10ClNO5
Molecular Weight271.66 g/mol
Exact Mass271.02
IUPAC Name4-chloro-3-(nitromethyl)-5-prop-2-enoxybenzoic acid
SMILESC=CCOc1cc(C(=O)O)cc(C[N+](=O)[O-])c1Cl
InChIInChI=1S/C11H10ClNO5/c1-2-3-18-9-5-7(11(14)15)4-8(10(9)12)6-13(16)17/h2,4-5H,1,3,6H2,(H,14,15)
InChIKeyZUKCUTVNTQTPPA-UHFFFAOYSA-N
XLogP2.38
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.66
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

3-[(2S)-2-aminopent-4-enoxy]-4-chloro-5-nitrobenzoic acid
CID 157231306
3,5-bis(prop-2-enoxy)benzoic acid
CID 3313564
3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid
CID 68685212
4-methyl-3-prop-2-enoxybenzoic acid
CID 23510414
4-chloro-3-nitro-5-prop-2-enoxybenzonitrile
CID 23288690
3-(bromomethyl)-4-chloro-5-methoxybenzoic acid
CID 90419079
5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid
CID 10944934
4,6,8-tris(prop-2-enyl)naphthalene-2-carboxylic acid
CID 139984859
5-chloro-4-nitro-2-prop-2-enoxyaniline
CID 21075374
3,4,5-tris(prop-2-enyl)benzoic acid
CID 69493065
4-nitro-3-pent-4-enoxybenzoic acid
CID 82781666
3-[(E)-methoxyiminomethyl]-4,5-bis(prop-2-enoxy)benzoic acid
CID 19425353

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(nitromethyl)-5-prop-2-enoxybenzoic acid?
The IUPAC name of 4-chloro-3-(nitromethyl)-5-prop-2-enoxybenzoic acid (CID 174360842) is 4-chloro-3-(nitromethyl)-5-prop-2-enoxybenzoic acid.
What is the SMILES notation for 4-chloro-3-(nitromethyl)-5-prop-2-enoxybenzoic acid?
The canonical SMILES for 4-chloro-3-(nitromethyl)-5-prop-2-enoxybenzoic acid is C=CCOc1cc(C(=O)O)cc(C[N+](=O)[O-])c1Cl.
What is the InChIKey of 4-chloro-3-(nitromethyl)-5-prop-2-enoxybenzoic acid?
The InChIKey is ZUKCUTVNTQTPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO5/c1-2-3-18-9-5-7(11(14)15)4-8(10(9)12)6-13(16)17/h2,4-5H,1,3,6H2,(H,14,15).
What are the key properties of 4-chloro-3-(nitromethyl)-5-prop-2-enoxybenzoic acid?
4-chloro-3-(nitromethyl)-5-prop-2-enoxybenzoic acid has a molecular weight of 271.66 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(nitromethyl)-5-prop-2-enoxybenzoic acid is sourced from PubChem (CID 174360842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).