trans-(1R,2R)-2-[4-(2-methylpropyl)-3-nitrophenyl]cyclopropane-1-carboxylic acid

C14H17NO4 — CID 154385823

IUPACtrans-(1R,2R)-2-[4-(2-methylpropyl)-3-nitrophenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Cc1ccc([C@@H]2C[C@H]2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO4/c1-8(2)5-10-4-3-9(6-13(10)15(18)19)11-7-12(11)14(16)17/h3-4,6,8,11-12H,5,7H2,1-2H3,(H,16,17)/t11-,12+/m0/s1
InChIKeyRYHIQHFYIYBLKQ-NWDGAFQWSA-N
MW263.29 g/mol
LogP2.98
Rot. Bonds5

About trans-(1R,2R)-2-[4-(2-methylpropyl)-3-nitrophenyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[4-(2-methylpropyl)-3-nitrophenyl]cyclopropane-1-carboxylic acid (PubChem CID 154385823) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-(2-methylpropyl)-3-nitrophenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-(2-methylpropyl)-3-nitrophenyl]cyclopropane-1-carboxylic acid
PubChem CID154385823
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Nametrans-(1R,2R)-2-[4-(2-methylpropyl)-3-nitrophenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Cc1ccc([C@@H]2C[C@H]2C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO4/c1-8(2)5-10-4-3-9(6-13(10)15(18)19)11-7-12(11)14(16)17/h3-4,6,8,11-12H,5,7H2,1-2H3,(H,16,17)/t11-,12+/m0/s1
InChIKeyRYHIQHFYIYBLKQ-NWDGAFQWSA-N
XLogP2.98
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-nitrophenyl)cyclopropane-1-carboxylic acid
CID 82228548
trans-(1R,2R)-2-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid
CID 94682447
2-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]cyclopropane-1-carboxylic acid
CID 90458916
2-(4-propan-2-ylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 82487615
2-[3-(propan-2-ylamino)phenyl]cyclopropane-1-carboxylic acid
CID 174350674
2-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 23423017
2-(4-propan-2-yloxyphenyl)cyclopropane-1-carboxylic acid
CID 21190507
4-(2-methylpropyl)-3-nitropyridine
CID 165439022
3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid
CID 114382169
3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one
CID 114381956
2-naphthalen-2-ylcyclopropane-1-carboxylic acid
CID 43810264
cis-(1S,2R)-2-naphthalen-2-ylcyclopropane-1-carboxylic acid
CID 51888066

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-(2-methylpropyl)-3-nitrophenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-(2-methylpropyl)-3-nitrophenyl]cyclopropane-1-carboxylic acid (CID 154385823) is trans-(1R,2R)-2-[4-(2-methylpropyl)-3-nitrophenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-(2-methylpropyl)-3-nitrophenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-(2-methylpropyl)-3-nitrophenyl]cyclopropane-1-carboxylic acid is CC(C)Cc1ccc([C@@H]2C[C@H]2C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of trans-(1R,2R)-2-[4-(2-methylpropyl)-3-nitrophenyl]cyclopropane-1-carboxylic acid?
The InChIKey is RYHIQHFYIYBLKQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H17NO4/c1-8(2)5-10-4-3-9(6-13(10)15(18)19)11-7-12(11)14(16)17/h3-4,6,8,11-12H,5,7H2,1-2H3,(H,16,17)/t11-,12+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[4-(2-methylpropyl)-3-nitrophenyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[4-(2-methylpropyl)-3-nitrophenyl]cyclopropane-1-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-(2-methylpropyl)-3-nitrophenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 154385823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).