methyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate

C17H16Cl2N4O4 — CID 133369032

IUPACmethyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(NC2CCN(c3ncccc3Cl)C2)cc1Cl
InChIInChI=1S/C17H16Cl2N4O4/c1-27-17(24)11-7-15(23(25)26)14(8-13(11)19)21-10-4-6-22(9-10)16-12(18)3-2-5-20-16/h2-3,5,7-8,10,21H,4,6,9H2,1H3
InChIKeyNVHOULSODOBHRD-UHFFFAOYSA-N
MW411.25 g/mol
LogP3.77
Rot. Bonds5

About methyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate

methyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate (PubChem CID 133369032) has the molecular formula C17H16Cl2N4O4 and a molecular weight of 411.25 g/mol. Its IUPAC name is methyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate
PubChem CID133369032
Molecular FormulaC17H16Cl2N4O4
Molecular Weight411.25 g/mol
Exact Mass410.05
IUPAC Namemethyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(NC2CCN(c3ncccc3Cl)C2)cc1Cl
InChIInChI=1S/C17H16Cl2N4O4/c1-27-17(24)11-7-15(23(25)26)14(8-13(11)19)21-10-4-6-22(9-10)16-12(18)3-2-5-20-16/h2-3,5,7-8,10,21H,4,6,9H2,1H3
InChIKeyNVHOULSODOBHRD-UHFFFAOYSA-N
XLogP3.77
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 2-chloro-4-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate
CID 133369236
methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate
CID 133394504
1-(3-chloro-2-pyridinyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133414404
methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2-chloro-5-nitrobenzoate
CID 133368534
methyl 2-chloro-5-nitro-4-[(2-phenyloxan-4-yl)amino]benzoate
CID 133474056
methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate
CID 133368445
4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]pyridine-2-carboxamide
CID 154794198
N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-5-(trifluoromethoxy)pyridin-2-amine
CID 133493496
N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]acetamide
CID 49430968
N-[(2,4-dichlorophenyl)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine
CID 68962708
N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]benzamide
CID 166217661
[2-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-4-pyridinyl]methanol
CID 154741640

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate?
The IUPAC name of methyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate (CID 133369032) is methyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate?
The canonical SMILES for methyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(NC2CCN(c3ncccc3Cl)C2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate?
The InChIKey is NVHOULSODOBHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O4/c1-27-17(24)11-7-15(23(25)26)14(8-13(11)19)21-10-4-6-22(9-10)16-12(18)3-2-5-20-16/h2-3,5,7-8,10,21H,4,6,9H2,1H3.
What are the key properties of methyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate?
methyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate has a molecular weight of 411.25 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate is sourced from PubChem (CID 133369032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).