carboxy-[(2-methoxy-3-nitrophenyl)methyl]carbamic acid

C10H10N2O7 — CID 22443001

IUPACcarboxy-[(2-methoxy-3-nitrophenyl)methyl]carbamic acid
SMILESCOc1c(CN(C(=O)O)C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O7/c1-19-8-6(3-2-4-7(8)12(17)18)5-11(9(13)14)10(15)16/h2-4H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyWRUAMXXSPDEOMN-UHFFFAOYSA-N
MW270.20 g/mol
LogP1.76
Rot. Bonds4

About carboxy-[(2-methoxy-3-nitrophenyl)methyl]carbamic acid

carboxy-[(2-methoxy-3-nitrophenyl)methyl]carbamic acid (PubChem CID 22443001) has the molecular formula C10H10N2O7 and a molecular weight of 270.20 g/mol. Its IUPAC name is carboxy-[(2-methoxy-3-nitrophenyl)methyl]carbamic acid.

Molecular Properties

Compound Namecarboxy-[(2-methoxy-3-nitrophenyl)methyl]carbamic acid
PubChem CID22443001
Molecular FormulaC10H10N2O7
Molecular Weight270.20 g/mol
Exact Mass270.05
IUPAC Namecarboxy-[(2-methoxy-3-nitrophenyl)methyl]carbamic acid
SMILESCOc1c(CN(C(=O)O)C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O7/c1-19-8-6(3-2-4-7(8)12(17)18)5-11(9(13)14)10(15)16/h2-4H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyWRUAMXXSPDEOMN-UHFFFAOYSA-N
XLogP1.76
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.20
LogP ≤ 51.76
H-Bond Donors ≤ 52
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

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2-(6-hydroxy-2-methoxy-3-nitrophenyl)acetic acid
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1-methoxy-3-(2-nitrophenyl)propan-2-one
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Frequently Asked Questions

What is the IUPAC name of carboxy-[(2-methoxy-3-nitrophenyl)methyl]carbamic acid?
The IUPAC name of carboxy-[(2-methoxy-3-nitrophenyl)methyl]carbamic acid (CID 22443001) is carboxy-[(2-methoxy-3-nitrophenyl)methyl]carbamic acid.
What is the SMILES notation for carboxy-[(2-methoxy-3-nitrophenyl)methyl]carbamic acid?
The canonical SMILES for carboxy-[(2-methoxy-3-nitrophenyl)methyl]carbamic acid is COc1c(CN(C(=O)O)C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of carboxy-[(2-methoxy-3-nitrophenyl)methyl]carbamic acid?
The InChIKey is WRUAMXXSPDEOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O7/c1-19-8-6(3-2-4-7(8)12(17)18)5-11(9(13)14)10(15)16/h2-4H,5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of carboxy-[(2-methoxy-3-nitrophenyl)methyl]carbamic acid?
carboxy-[(2-methoxy-3-nitrophenyl)methyl]carbamic acid has a molecular weight of 270.20 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-[(2-methoxy-3-nitrophenyl)methyl]carbamic acid is sourced from PubChem (CID 22443001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).