[2-[[4-(2,3-dichloro-4-nitrophenoxy)-2-pyridinyl]amino]-2-oxoethyl]-methylcarbamic acid

C15H12Cl2N4O6 — CID 121317007

IUPAC[2-[[4-(2,3-dichloro-4-nitrophenoxy)-2-pyridinyl]amino]-2-oxoethyl]-methylcarbamic acid
SMILESCN(CC(=O)Nc1cc(Oc2ccc([N+](=O)[O-])c(Cl)c2Cl)ccn1)C(=O)O
InChIInChI=1S/C15H12Cl2N4O6/c1-20(15(23)24)7-12(22)19-11-6-8(4-5-18-11)27-10-3-2-9(21(25)26)13(16)14(10)17/h2-6H,7H2,1H3,(H,23,24)(H,18,19,22)
InChIKeyNBODJVHVQAKRPW-UHFFFAOYSA-N
MW415.19 g/mol
LogP3.64
Rot. Bonds6

About [2-[[4-(2,3-dichloro-4-nitrophenoxy)-2-pyridinyl]amino]-2-oxoethyl]-methylcarbamic acid

[2-[[4-(2,3-dichloro-4-nitrophenoxy)-2-pyridinyl]amino]-2-oxoethyl]-methylcarbamic acid (PubChem CID 121317007) has the molecular formula C15H12Cl2N4O6 and a molecular weight of 415.19 g/mol. Its IUPAC name is [2-[[4-(2,3-dichloro-4-nitrophenoxy)-2-pyridinyl]amino]-2-oxoethyl]-methylcarbamic acid.

Molecular Properties

Compound Name[2-[[4-(2,3-dichloro-4-nitrophenoxy)-2-pyridinyl]amino]-2-oxoethyl]-methylcarbamic acid
PubChem CID121317007
Molecular FormulaC15H12Cl2N4O6
Molecular Weight415.19 g/mol
Exact Mass414.01
IUPAC Name[2-[[4-(2,3-dichloro-4-nitrophenoxy)-2-pyridinyl]amino]-2-oxoethyl]-methylcarbamic acid
SMILESCN(CC(=O)Nc1cc(Oc2ccc([N+](=O)[O-])c(Cl)c2Cl)ccn1)C(=O)O
InChIInChI=1S/C15H12Cl2N4O6/c1-20(15(23)24)7-12(22)19-11-6-8(4-5-18-11)27-10-3-2-9(21(25)26)13(16)14(10)17/h2-6H,7H2,1H3,(H,23,24)(H,18,19,22)
InChIKeyNBODJVHVQAKRPW-UHFFFAOYSA-N
XLogP3.64
TPSA134.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.19
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[4-[(2,3-dichloro-4-nitrophenoxy)methyl]-2-pyridinyl]-2-methoxyacetamide
CID 67451741
[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]carbamic acid
CID 70881346
2-methoxy-N-[4-(2-methoxy-4-nitrophenoxy)-2-pyridinyl]acetamide
CID 70921732
prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]carbamate
CID 67451903
tert-butyl N-[4-(2-chloro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 175583227
1-cyclopropyl-3-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]urea
CID 67451632
[4-(5-methoxy-2-nitrophenoxy)-2-pyridinyl]hydrazine
CID 102703909
4-(4-chloro-2-nitrophenoxy)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbenzamide
CID 26619673
tert-butyl N-[4-[(2-methyl-6-nitro-3-pyridinyl)oxy]-2-pyridinyl]carbamate
CID 131735225
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
CID 18336652
5-(4-chloro-2-methylphenoxy)-2-nitrobenzoic acid
CID 29302699
N-[4-[2-chloro-4-(methylamino)phenoxy]-2-pyridinyl]acetamide
CID 129225585

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2,3-dichloro-4-nitrophenoxy)-2-pyridinyl]amino]-2-oxoethyl]-methylcarbamic acid?
The IUPAC name of [2-[[4-(2,3-dichloro-4-nitrophenoxy)-2-pyridinyl]amino]-2-oxoethyl]-methylcarbamic acid (CID 121317007) is [2-[[4-(2,3-dichloro-4-nitrophenoxy)-2-pyridinyl]amino]-2-oxoethyl]-methylcarbamic acid.
What is the SMILES notation for [2-[[4-(2,3-dichloro-4-nitrophenoxy)-2-pyridinyl]amino]-2-oxoethyl]-methylcarbamic acid?
The canonical SMILES for [2-[[4-(2,3-dichloro-4-nitrophenoxy)-2-pyridinyl]amino]-2-oxoethyl]-methylcarbamic acid is CN(CC(=O)Nc1cc(Oc2ccc([N+](=O)[O-])c(Cl)c2Cl)ccn1)C(=O)O.
What is the InChIKey of [2-[[4-(2,3-dichloro-4-nitrophenoxy)-2-pyridinyl]amino]-2-oxoethyl]-methylcarbamic acid?
The InChIKey is NBODJVHVQAKRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N4O6/c1-20(15(23)24)7-12(22)19-11-6-8(4-5-18-11)27-10-3-2-9(21(25)26)13(16)14(10)17/h2-6H,7H2,1H3,(H,23,24)(H,18,19,22).
What are the key properties of [2-[[4-(2,3-dichloro-4-nitrophenoxy)-2-pyridinyl]amino]-2-oxoethyl]-methylcarbamic acid?
[2-[[4-(2,3-dichloro-4-nitrophenoxy)-2-pyridinyl]amino]-2-oxoethyl]-methylcarbamic acid has a molecular weight of 415.19 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(2,3-dichloro-4-nitrophenoxy)-2-pyridinyl]amino]-2-oxoethyl]-methylcarbamic acid is sourced from PubChem (CID 121317007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).