(E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid

C13H13NO5 — CID 29058005

IUPAC(E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc([N+](=O)[O-])ccc1OCC1CC1
InChIInChI=1S/C13H13NO5/c15-13(16)6-3-10-7-11(14(17)18)4-5-12(10)19-8-9-1-2-9/h3-7,9H,1-2,8H2,(H,15,16)/b6-3+
InChIKeyXZQMHCOJBKMGDB-ZZXKWVIFSA-N
MW263.25 g/mol
LogP2.48
Rot. Bonds6

About (E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid

(E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid (PubChem CID 29058005) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid
PubChem CID29058005
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc([N+](=O)[O-])ccc1OCC1CC1
InChIInChI=1S/C13H13NO5/c15-13(16)6-3-10-7-11(14(17)18)4-5-12(10)19-8-9-1-2-9/h3-7,9H,1-2,8H2,(H,15,16)/b6-3+
InChIKeyXZQMHCOJBKMGDB-ZZXKWVIFSA-N
XLogP2.48
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-(cyclopentylmethoxy)-5-nitrobenzoic acid
CID 61343557
(E)-3-[5-nitro-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 43473099
1,2-bis(cyclobutylmethoxy)-4-nitrobenzene
CID 125465351
(E)-3-[5-nitro-2-(1,2-oxazol-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 60873645
1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene
CID 10563340
(E)-3-(2-ethoxy-5-nitrophenyl)-1-[(2S)-2-methyloxiran-2-yl]prop-2-en-1-one
CID 950215
[2-(cyclobutylmethoxy)-5-nitrophenyl]methanol
CID 65458309
2-(cyclohexylmethoxy)-5-nitroaniline
CID 62508639
(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990
(E)-3-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-5-nitrophenyl]prop-2-enoic acid
CID 170872237
2-(chloromethyl)-1-(cyclohexylmethoxy)-4-nitrobenzene
CID 43472996
(E)-3-[2-(2-methylpyrrolidin-1-yl)-5-nitrophenyl]prop-2-enoic acid
CID 60973467

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid (CID 29058005) is (E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc([N+](=O)[O-])ccc1OCC1CC1.
What is the InChIKey of (E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid?
The InChIKey is XZQMHCOJBKMGDB-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H13NO5/c15-13(16)6-3-10-7-11(14(17)18)4-5-12(10)19-8-9-1-2-9/h3-7,9H,1-2,8H2,(H,15,16)/b6-3+.
What are the key properties of (E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid?
(E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid has a molecular weight of 263.25 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 29058005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).