5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid

C11H11NO6 — CID 10944934

IUPAC5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid
SMILESC=CCOc1cc([N+](=O)[O-])c(C(=O)O)cc1OC
InChIInChI=1S/C11H11NO6/c1-3-4-18-10-6-8(12(15)16)7(11(13)14)5-9(10)17-2/h3,5-6H,1,4H2,2H3,(H,13,14)
InChIKeyVQRITRBKVIMEAV-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.87
Rot. Bonds6

About 5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid

5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid (PubChem CID 10944934) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is 5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid.

Molecular Properties

Compound Name5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid
PubChem CID10944934
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Name5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid
SMILESC=CCOc1cc([N+](=O)[O-])c(C(=O)O)cc1OC
InChIInChI=1S/C11H11NO6/c1-3-4-18-10-6-8(12(15)16)7(11(13)14)5-9(10)17-2/h3,5-6H,1,4H2,2H3,(H,13,14)
InChIKeyVQRITRBKVIMEAV-UHFFFAOYSA-N
XLogP1.87
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
1-(5-methoxy-2-nitro-4-prop-2-enoxyphenyl)ethanone;1-(3-methoxy-4-prop-2-enoxyphenyl)ethanone
CID 160898664
4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid
CID 175208257
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
4-[3-(dimethylamino)propoxy]-5-methoxy-2-nitrobenzoic acid
CID 114525458
5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid
CID 146673793
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
CID 43311669
CID 156673633
CID 156673633
5-chloro-4-methoxy-2-nitrobenzoic acid
CID 21388739
5-methoxy-2-nitro-4-(oxolan-3-ylmethoxy)benzoic acid
CID 61313828
1-chloro-2-methoxy-4-nitro-5-prop-2-enoxybenzene
CID 71300245

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid?
The IUPAC name of 5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid (CID 10944934) is 5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid.
What is the SMILES notation for 5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid?
The canonical SMILES for 5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid is C=CCOc1cc([N+](=O)[O-])c(C(=O)O)cc1OC.
What is the InChIKey of 5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid?
The InChIKey is VQRITRBKVIMEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c1-3-4-18-10-6-8(12(15)16)7(11(13)14)5-9(10)17-2/h3,5-6H,1,4H2,2H3,(H,13,14).
What are the key properties of 5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid?
5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid has a molecular weight of 253.21 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid is sourced from PubChem (CID 10944934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).