(1,4-dioxo-3-phenylnaphthalen-2-ylidene)carbamic acid

C17H11NO4 — CID 175422084

IUPAC(1,4-dioxo-3-phenylnaphthalen-2-ylidene)carbamic acid
SMILESO=C(O)N=C1C(=O)c2ccccc2C(=O)C1c1ccccc1
InChIInChI=1S/C17H11NO4/c19-15-11-8-4-5-9-12(11)16(20)14(18-17(21)22)13(15)10-6-2-1-3-7-10/h1-9,13H,(H,21,22)
InChIKeyPORLOEUBUDZFRC-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.97
Rot. Bonds1

About (1,4-dioxo-3-phenylnaphthalen-2-ylidene)carbamic acid

(1,4-dioxo-3-phenylnaphthalen-2-ylidene)carbamic acid (PubChem CID 175422084) has the molecular formula C17H11NO4 and a molecular weight of 293.28 g/mol. Its IUPAC name is (1,4-dioxo-3-phenylnaphthalen-2-ylidene)carbamic acid.

Molecular Properties

Compound Name(1,4-dioxo-3-phenylnaphthalen-2-ylidene)carbamic acid
PubChem CID175422084
Molecular FormulaC17H11NO4
Molecular Weight293.28 g/mol
Exact Mass293.07
IUPAC Name(1,4-dioxo-3-phenylnaphthalen-2-ylidene)carbamic acid
SMILESO=C(O)N=C1C(=O)c2ccccc2C(=O)C1c1ccccc1
InChIInChI=1S/C17H11NO4/c19-15-11-8-4-5-9-12(11)16(20)14(18-17(21)22)13(15)10-6-2-1-3-7-10/h1-9,13H,(H,21,22)
InChIKeyPORLOEUBUDZFRC-UHFFFAOYSA-N
XLogP2.97
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,4-dioxo-3-phenylnaphthalen-2-ylidene)carbamic acid?
The IUPAC name of (1,4-dioxo-3-phenylnaphthalen-2-ylidene)carbamic acid (CID 175422084) is (1,4-dioxo-3-phenylnaphthalen-2-ylidene)carbamic acid.
What is the SMILES notation for (1,4-dioxo-3-phenylnaphthalen-2-ylidene)carbamic acid?
The canonical SMILES for (1,4-dioxo-3-phenylnaphthalen-2-ylidene)carbamic acid is O=C(O)N=C1C(=O)c2ccccc2C(=O)C1c1ccccc1.
What is the InChIKey of (1,4-dioxo-3-phenylnaphthalen-2-ylidene)carbamic acid?
The InChIKey is PORLOEUBUDZFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4/c19-15-11-8-4-5-9-12(11)16(20)14(18-17(21)22)13(15)10-6-2-1-3-7-10/h1-9,13H,(H,21,22).
What are the key properties of (1,4-dioxo-3-phenylnaphthalen-2-ylidene)carbamic acid?
(1,4-dioxo-3-phenylnaphthalen-2-ylidene)carbamic acid has a molecular weight of 293.28 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dioxo-3-phenylnaphthalen-2-ylidene)carbamic acid is sourced from PubChem (CID 175422084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).