carboxy-[4-[(4-nitronaphthalen-1-yl)oxymethyl]-3-pyridinyl]carbamic acid

C18H13N3O7 — CID 67236091

IUPACcarboxy-[4-[(4-nitronaphthalen-1-yl)oxymethyl]-3-pyridinyl]carbamic acid
SMILESO=C(O)N(C(=O)O)c1cnccc1COc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C18H13N3O7/c22-17(23)20(18(24)25)15-9-19-8-7-11(15)10-28-16-6-5-14(21(26)27)12-3-1-2-4-13(12)16/h1-9H,10H2,(H,22,23)(H,24,25)
InChIKeyDKQGCKDUKLMFBL-UHFFFAOYSA-N
MW383.32 g/mol
LogP3.88
Rot. Bonds5

About carboxy-[4-[(4-nitronaphthalen-1-yl)oxymethyl]-3-pyridinyl]carbamic acid

carboxy-[4-[(4-nitronaphthalen-1-yl)oxymethyl]-3-pyridinyl]carbamic acid (PubChem CID 67236091) has the molecular formula C18H13N3O7 and a molecular weight of 383.32 g/mol. Its IUPAC name is carboxy-[4-[(4-nitronaphthalen-1-yl)oxymethyl]-3-pyridinyl]carbamic acid.

Molecular Properties

Compound Namecarboxy-[4-[(4-nitronaphthalen-1-yl)oxymethyl]-3-pyridinyl]carbamic acid
PubChem CID67236091
Molecular FormulaC18H13N3O7
Molecular Weight383.32 g/mol
Exact Mass383.08
IUPAC Namecarboxy-[4-[(4-nitronaphthalen-1-yl)oxymethyl]-3-pyridinyl]carbamic acid
SMILESO=C(O)N(C(=O)O)c1cnccc1COc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C18H13N3O7/c22-17(23)20(18(24)25)15-9-19-8-7-11(15)10-28-16-6-5-14(21(26)27)12-3-1-2-4-13(12)16/h1-9H,10H2,(H,22,23)(H,24,25)
InChIKeyDKQGCKDUKLMFBL-UHFFFAOYSA-N
XLogP3.88
TPSA143.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 53.88
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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Frequently Asked Questions

What is the IUPAC name of carboxy-[4-[(4-nitronaphthalen-1-yl)oxymethyl]-3-pyridinyl]carbamic acid?
The IUPAC name of carboxy-[4-[(4-nitronaphthalen-1-yl)oxymethyl]-3-pyridinyl]carbamic acid (CID 67236091) is carboxy-[4-[(4-nitronaphthalen-1-yl)oxymethyl]-3-pyridinyl]carbamic acid.
What is the SMILES notation for carboxy-[4-[(4-nitronaphthalen-1-yl)oxymethyl]-3-pyridinyl]carbamic acid?
The canonical SMILES for carboxy-[4-[(4-nitronaphthalen-1-yl)oxymethyl]-3-pyridinyl]carbamic acid is O=C(O)N(C(=O)O)c1cnccc1COc1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of carboxy-[4-[(4-nitronaphthalen-1-yl)oxymethyl]-3-pyridinyl]carbamic acid?
The InChIKey is DKQGCKDUKLMFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O7/c22-17(23)20(18(24)25)15-9-19-8-7-11(15)10-28-16-6-5-14(21(26)27)12-3-1-2-4-13(12)16/h1-9H,10H2,(H,22,23)(H,24,25).
What are the key properties of carboxy-[4-[(4-nitronaphthalen-1-yl)oxymethyl]-3-pyridinyl]carbamic acid?
carboxy-[4-[(4-nitronaphthalen-1-yl)oxymethyl]-3-pyridinyl]carbamic acid has a molecular weight of 383.32 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-[4-[(4-nitronaphthalen-1-yl)oxymethyl]-3-pyridinyl]carbamic acid is sourced from PubChem (CID 67236091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).