methyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate

C13H15FN2O4 — CID 104699742

IUPACmethyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate
SMILESCOC(=O)c1cc(N(C)CC2CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H15FN2O4/c1-15(7-8-3-4-8)11-5-9(13(17)20-2)10(14)6-12(11)16(18)19/h5-6,8H,3-4,7H2,1-2H3
InChIKeyBIGCIFYKMOSMKF-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.37
Rot. Bonds5

About methyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate

methyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate (PubChem CID 104699742) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is methyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate
PubChem CID104699742
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Namemethyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate
SMILESCOC(=O)c1cc(N(C)CC2CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H15FN2O4/c1-15(7-8-3-4-8)11-5-9(13(17)20-2)10(14)6-12(11)16(18)19/h5-6,8H,3-4,7H2,1-2H3
InChIKeyBIGCIFYKMOSMKF-UHFFFAOYSA-N
XLogP2.37
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-fluoro-5-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzoic acid
CID 104700028
5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699962
methyl 5-[ethyl(2-methylpropyl)amino]-2-fluoro-4-nitrobenzoate
CID 104699653
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 5-(cyclopentylmethylsulfanyl)-2-fluoro-4-nitrobenzoate
CID 104700222
methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
CID 104699591
[4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 54884212
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
4-bromo-5-fluoro-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719439
5-fluoro-4-iodo-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719375
methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699761

Frequently Asked Questions

What is the IUPAC name of methyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate?
The IUPAC name of methyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate (CID 104699742) is methyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate.
What is the SMILES notation for methyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate?
The canonical SMILES for methyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate is COC(=O)c1cc(N(C)CC2CC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate?
The InChIKey is BIGCIFYKMOSMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-15(7-8-3-4-8)11-5-9(13(17)20-2)10(14)6-12(11)16(18)19/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of methyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate?
methyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate has a molecular weight of 282.27 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate is sourced from PubChem (CID 104699742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).