3-[(2S)-2-aminopent-4-enoxy]-4-chloro-5-nitrobenzoic acid

C12H13ClN2O5 — CID 157231306

IUPAC3-[(2S)-2-aminopent-4-enoxy]-4-chloro-5-nitrobenzoic acid
SMILESC=CC[C@H](N)COc1cc(C(=O)O)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H13ClN2O5/c1-2-3-8(14)6-20-10-5-7(12(16)17)4-9(11(10)13)15(18)19/h2,4-5,8H,1,3,6,14H2,(H,16,17)/t8-/m0/s1
InChIKeyAUDFBUBPZLWMAF-QMMMGPOBSA-N
MW300.70 g/mol
LogP2.23
Rot. Bonds7

About 3-[(2S)-2-aminopent-4-enoxy]-4-chloro-5-nitrobenzoic acid

3-[(2S)-2-aminopent-4-enoxy]-4-chloro-5-nitrobenzoic acid (PubChem CID 157231306) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is 3-[(2S)-2-aminopent-4-enoxy]-4-chloro-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(2S)-2-aminopent-4-enoxy]-4-chloro-5-nitrobenzoic acid
PubChem CID157231306
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Name3-[(2S)-2-aminopent-4-enoxy]-4-chloro-5-nitrobenzoic acid
SMILESC=CC[C@H](N)COc1cc(C(=O)O)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H13ClN2O5/c1-2-3-8(14)6-20-10-5-7(12(16)17)4-9(11(10)13)15(18)19/h2,4-5,8H,1,3,6,14H2,(H,16,17)/t8-/m0/s1
InChIKeyAUDFBUBPZLWMAF-QMMMGPOBSA-N
XLogP2.23
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 52.23
H-Bond Donors ≤ 52
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

ethane;methyl 3-(4-aminohept-6-enoxy)-4-chloro-5-nitrobenzoate
CID 153387174
4-chloro-3-(nitromethyl)-5-prop-2-enoxybenzoic acid
CID 174360842
benzyl N-[4-amino-5-(5-carbamoyl-2-chloro-3-nitrophenoxy)pentyl]carbamate
CID 162233184
ethyl 4-chloro-3-[(2S)-3-[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenoxy]-2-hydroxypropoxy]-5-nitrobenzoate
CID 155588880
4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid
CID 22137841
2-methylpropyl 4-chloro-3,5-dinitrobenzoate
CID 3479605
3-nitro-4-prop-2-enoxycarbonylbenzoic acid
CID 57236449
4-chloro-3-nitro-5-prop-2-enoxybenzonitrile
CID 23288690
3-nitro-4-prop-2-enylbenzoic acid
CID 118878034
4-nitro-3-pent-4-enoxybenzoic acid
CID 82781666
3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid
CID 82777157
5-nitro-6-pent-4-enoxypyridine-3-carboxylic acid
CID 81438368

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-aminopent-4-enoxy]-4-chloro-5-nitrobenzoic acid?
The IUPAC name of 3-[(2S)-2-aminopent-4-enoxy]-4-chloro-5-nitrobenzoic acid (CID 157231306) is 3-[(2S)-2-aminopent-4-enoxy]-4-chloro-5-nitrobenzoic acid.
What is the SMILES notation for 3-[(2S)-2-aminopent-4-enoxy]-4-chloro-5-nitrobenzoic acid?
The canonical SMILES for 3-[(2S)-2-aminopent-4-enoxy]-4-chloro-5-nitrobenzoic acid is C=CC[C@H](N)COc1cc(C(=O)O)cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 3-[(2S)-2-aminopent-4-enoxy]-4-chloro-5-nitrobenzoic acid?
The InChIKey is AUDFBUBPZLWMAF-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c1-2-3-8(14)6-20-10-5-7(12(16)17)4-9(11(10)13)15(18)19/h2,4-5,8H,1,3,6,14H2,(H,16,17)/t8-/m0/s1.
What are the key properties of 3-[(2S)-2-aminopent-4-enoxy]-4-chloro-5-nitrobenzoic acid?
3-[(2S)-2-aminopent-4-enoxy]-4-chloro-5-nitrobenzoic acid has a molecular weight of 300.70 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-aminopent-4-enoxy]-4-chloro-5-nitrobenzoic acid is sourced from PubChem (CID 157231306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).