methyl 3-(3-methoxypropylamino)-4-nitrobenzoate

C12H16N2O5 — CID 66786483

IUPACmethyl 3-(3-methoxypropylamino)-4-nitrobenzoate
SMILESCOCCCNc1cc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-18-7-3-6-13-10-8-9(12(15)19-2)4-5-11(10)14(16)17/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyUGKFEHPHQBVYBJ-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.83
Rot. Bonds7

About methyl 3-(3-methoxypropylamino)-4-nitrobenzoate

methyl 3-(3-methoxypropylamino)-4-nitrobenzoate (PubChem CID 66786483) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is methyl 3-(3-methoxypropylamino)-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(3-methoxypropylamino)-4-nitrobenzoate
PubChem CID66786483
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Namemethyl 3-(3-methoxypropylamino)-4-nitrobenzoate
SMILESCOCCCNc1cc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-18-7-3-6-13-10-8-9(12(15)19-2)4-5-11(10)14(16)17/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyUGKFEHPHQBVYBJ-UHFFFAOYSA-N
XLogP1.83
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
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'}

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Related Compounds

methyl 3-(3-aminopropylamino)-4-nitrobenzoate
CID 67235731
methyl 3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-4-nitrobenzoate
CID 147159057
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline
CID 107302311
3-(2-methoxyethylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82989241
4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695
methyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate
CID 178135764
3-[2-(2-methoxyethylamino)ethylamino]-4-nitrobenzamide
CID 83030808
4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82992510
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline
CID 79034025

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methoxypropylamino)-4-nitrobenzoate?
The IUPAC name of methyl 3-(3-methoxypropylamino)-4-nitrobenzoate (CID 66786483) is methyl 3-(3-methoxypropylamino)-4-nitrobenzoate.
What is the SMILES notation for methyl 3-(3-methoxypropylamino)-4-nitrobenzoate?
The canonical SMILES for methyl 3-(3-methoxypropylamino)-4-nitrobenzoate is COCCCNc1cc(C(=O)OC)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(3-methoxypropylamino)-4-nitrobenzoate?
The InChIKey is UGKFEHPHQBVYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-18-7-3-6-13-10-8-9(12(15)19-2)4-5-11(10)14(16)17/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of methyl 3-(3-methoxypropylamino)-4-nitrobenzoate?
methyl 3-(3-methoxypropylamino)-4-nitrobenzoate has a molecular weight of 268.27 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methoxypropylamino)-4-nitrobenzoate is sourced from PubChem (CID 66786483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).