5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitrobenzoic acid

C15H20N2O7 — CID 167506055

IUPAC5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitrobenzoic acid
SMILESCc1cc(C(=O)O)c(OCCNC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O7/c1-9-7-10(13(18)19)12(8-11(9)17(21)22)23-6-5-16-14(20)24-15(2,3)4/h7-8H,5-6H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyDWXVSPKANATWDH-UHFFFAOYSA-N
MW340.33 g/mol
LogP2.50
Rot. Bonds6

About 5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitrobenzoic acid

5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitrobenzoic acid (PubChem CID 167506055) has the molecular formula C15H20N2O7 and a molecular weight of 340.33 g/mol. Its IUPAC name is 5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitrobenzoic acid.

Molecular Properties

Compound Name5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitrobenzoic acid
PubChem CID167506055
Molecular FormulaC15H20N2O7
Molecular Weight340.33 g/mol
Exact Mass340.13
IUPAC Name5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitrobenzoic acid
SMILESCc1cc(C(=O)O)c(OCCNC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O7/c1-9-7-10(13(18)19)12(8-11(9)17(21)22)23-6-5-16-14(20)24-15(2,3)4/h7-8H,5-6H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyDWXVSPKANATWDH-UHFFFAOYSA-N
XLogP2.50
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitrobenzoic acid 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

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate
CID 59520387
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate
CID 15451622
4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 68831637
tert-butyl N-[2-[(4-methoxy-3-nitrophenyl)methoxy]ethyl]carbamate
CID 155692185
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
CID 67293348
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 156778145
5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid
CID 166174887

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitrobenzoic acid?
The IUPAC name of 5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitrobenzoic acid (CID 167506055) is 5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitrobenzoic acid.
What is the SMILES notation for 5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitrobenzoic acid?
The canonical SMILES for 5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitrobenzoic acid is Cc1cc(C(=O)O)c(OCCNC(=O)OC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitrobenzoic acid?
The InChIKey is DWXVSPKANATWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O7/c1-9-7-10(13(18)19)12(8-11(9)17(21)22)23-6-5-16-14(20)24-15(2,3)4/h7-8H,5-6H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitrobenzoic acid?
5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitrobenzoic acid has a molecular weight of 340.33 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitrobenzoic acid is sourced from PubChem (CID 167506055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).